BMRBj - BMREntryMaster

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BMRB: 30929

5TEO

Immature HIV-1 CACTD-SP1 lattice with Bevirimat (BVM) and Inositol hexakisphosphate (IP6)

Authors

Sarkar, S., Zadrozny, K.K., Zadorozhnyi, R., Russell, R.W., Quinn, C.M., Kleinpeter, A., Ablan, S., Xu, C., Perilla, J.R., Ganser-Pornillos, B.K., Pornillos, O., Freed, E.O., Gronenborn, A.M., Polenova, T.

Assembly

Gag protein

Entity

1. Gag protein, entity 1 (polymer), 102 monomers, 11082.57 × 6 Da Detail

GGSPTSILDI RQGPKEPFRD YVDRFYKTLR AEQASQEVKN WMTETLLVQN ANPDCKTILK ALGPGATLEE MMTACQGVGG PGHKARVLAE AMSQVTNTAT IM

2. Gag protein, entity 2 (non-polymer), 584.826 Da
3. Gag protein, entity IHP (non-polymer), 660.035 Da

Total weight

67740.28 Da

Max. entity weight

11082.57 Da

Source organism

Human immunodeficiency virus 1

Exptl. method

solid-state NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 251, ¹³C: 417, ¹⁵N: 102 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err
1	1	1	GLY	C	C	172.855	0.01
2	1	1	GLY	CA	C	45.056	0.01
3	1	1	GLY	N	N	104.262	0.02
4	1	2	GLY	H	H	7.279	0.01
5	1	2	GLY	C	C	178.250	0.17
6	1	2	GLY	CA	C	45.575	0.05
7	1	2	GLY	N	N	117.469	0.42
8	1	3	SER	H	H	8.660	0.07
9	1	3	SER	C	C	176.614	0.08
10	1	3	SER	CA	C	57.679	0.05
11	1	3	SER	CB	C	65.075	0.20
12	1	3	SER	N	N	118.080	0.09
13	1	5	THR	H	H	6.970	0.00
14	1	5	THR	CA	C	66.374	0.16
15	1	5	THR	CB	C	69.253	0.12
16	1	5	THR	CG2	C	21.905	0.05
17	1	6	SER	C	C	177.315	0.05
18	1	6	SER	CA	C	57.341	1.64
19	1	6	SER	CB	C	63.989	0.59
20	1	7	ILE	H	H	8.944	0.01
21	1	7	ILE	HA	H	4.030	0.00
22	1	7	ILE	HG21	H	0.547	0.03
23	1	7	ILE	HG22	H	0.547	0.03
24	1	7	ILE	HG23	H	0.547	0.03
25	1	7	ILE	HD11	H	-0.366	0.05
26	1	7	ILE	HD12	H	-0.366	0.05
27	1	7	ILE	HD13	H	-0.366	0.05
28	1	7	ILE	C	C	175.129	0.21
29	1	7	ILE	CA	C	59.831	0.17
30	1	7	ILE	CB	C	39.291	0.18
31	1	7	ILE	CG1	C	28.165	0.17
32	1	7	ILE	CG2	C	17.623	0.18
33	1	7	ILE	CD1	C	15.016	0.27
34	1	7	ILE	N	N	128.633	0.24
35	1	8	LEU	H	H	7.894	0.01
36	1	8	LEU	C	C	177.700	0.09
37	1	8	LEU	CA	C	56.149	0.12
38	1	8	LEU	CB	C	41.039	0.18
39	1	8	LEU	CG	C	26.243	0.12
40	1	8	LEU	CD1	C	21.536	0.11
41	1	8	LEU	N	N	118.386	0.14
42	1	9	ASP	H	H	7.747	0.01
43	1	9	ASP	C	C	176.628	0.17
44	1	9	ASP	CA	C	54.234	0.20
45	1	9	ASP	CB	C	42.087	0.22
46	1	9	ASP	CG	C	180.184	0.25
47	1	9	ASP	N	N	114.526	0.21
48	1	10	ILE	H	H	8.927	0.06
49	1	10	ILE	HG21	H	0.952	0.00
50	1	10	ILE	HG22	H	0.952	0.00
51	1	10	ILE	HG23	H	0.952	0.00
52	1	10	ILE	HD11	H	0.632	0.00
53	1	10	ILE	HD12	H	0.632	0.00
54	1	10	ILE	HD13	H	0.632	0.00
55	1	10	ILE	C	C	173.858	0.14
56	1	10	ILE	CA	C	58.940	0.11
57	1	10	ILE	CB	C	33.622	0.16
58	1	10	ILE	CG1	C	26.821	0.20
59	1	10	ILE	CG2	C	16.863	0.12
60	1	10	ILE	CD1	C	9.082	0.10
61	1	10	ILE	N	N	121.027	0.24
62	1	11	ARG	H	H	7.178	0.01
63	1	11	ARG	C	C	175.933	0.11
64	1	11	ARG	CA	C	53.932	0.14
65	1	11	ARG	CB	C	33.391	0.11
66	1	11	ARG	CG	C	27.718	0.19
67	1	11	ARG	N	N	125.585	0.21
68	1	12	GLN	H	H	8.647	0.02
69	1	12	GLN	HA	H	3.938	0.03
70	1	12	GLN	C	C	179.908	0.05
71	1	12	GLN	CA	C	56.249	0.08
72	1	12	GLN	CB	C	27.729	0.14
73	1	12	GLN	CG	C	33.012	0.11
74	1	12	GLN	CD	C	178.383	0.09
75	1	12	GLN	N	N	127.606	0.04
76	1	13	GLY	H	H	9.622	0.02
77	1	13	GLY	HA3	H	4.057	0.00
78	1	13	GLY	C	C	173.279	0.09
79	1	13	GLY	CA	C	45.608	0.11
80	1	13	GLY	N	N	108.327	0.14
81	1	14	PRO	HB2	H	1.361	0.04
82	1	14	PRO	HG2	H	1.358	0.03
83	1	14	PRO	HD2	H	4.086	0.00
84	1	14	PRO	C	C	178.258	0.06
85	1	14	PRO	CA	C	65.065	0.07
86	1	14	PRO	CB	C	32.310	0.10
87	1	14	PRO	CG	C	27.785	0.18
88	1	14	PRO	CD	C	50.396	0.12
89	1	14	PRO	N	N	138.877	0.09
90	1	15	LYS	H	H	8.383	0.63
91	1	15	LYS	HA	H	4.675	0.00
92	1	15	LYS	HB2	H	0.990	0.00
93	1	15	LYS	HE3	H	2.975	0.01
94	1	15	LYS	HZ1	H	8.562	0.03
95	1	15	LYS	HZ2	H	8.562	0.03
96	1	15	LYS	HZ3	H	8.562	0.03
97	1	15	LYS	C	C	176.288	0.08
98	1	15	LYS	CA	C	55.004	0.08
99	1	15	LYS	CB	C	33.445	0.15
100	1	15	LYS	CG	C	25.478	0.30
101	1	15	LYS	CD	C	30.079	0.38
102	1	15	LYS	CE	C	41.987	0.23
103	1	15	LYS	N	N	114.312	0.13
104	1	16	GLU	H	H	7.685	0.03
105	1	16	GLU	C	C	175.173	0.05
106	1	16	GLU	CA	C	53.782	0.10
107	1	16	GLU	CB	C	32.172	0.11
108	1	16	GLU	CG	C	34.694	0.10
109	1	16	GLU	CD	C	183.968	0.10
110	1	16	GLU	N	N	126.379	0.25
111	1	17	PRO	HD2	H	3.963	0.02
112	1	17	PRO	C	C	177.109	0.17
113	1	17	PRO	CA	C	63.404	0.13
114	1	17	PRO	CB	C	32.894	0.16
115	1	17	PRO	CG	C	28.616	0.20
116	1	17	PRO	CD	C	51.969	0.09
117	1	17	PRO	N	N	145.308	0.10
118	1	18	PHE	H	H	9.325	0.05
119	1	18	PHE	C	C	176.574	0.12
120	1	18	PHE	CA	C	62.773	0.09
121	1	18	PHE	CB	C	38.977	0.06
122	1	18	PHE	CG	C	139.033	0.17
123	1	18	PHE	CD1	C	131.587	0.16
124	1	18	PHE	CD2	C	132.105	0.16
125	1	18	PHE	N	N	127.491	0.22
126	1	19	ARG	CA	C	56.959	0.18
127	1	19	ARG	CB	C	29.202	0.20
128	1	19	ARG	CG	C	26.059	0.06
129	1	19	ARG	N	N	116.990	0.00
130	1	20	ASP	H	H	6.939	0.04
131	1	20	ASP	C	C	179.054	0.03
132	1	20	ASP	CA	C	57.289	0.09
133	1	20	ASP	CB	C	39.894	0.11
134	1	20	ASP	CG	C	178.334	0.04
135	1	20	ASP	N	N	117.643	0.07
136	1	21	TYR	H	H	8.435	0.05
137	1	21	TYR	HB3	H	3.254	0.00
138	1	21	TYR	HD1	H	7.466	0.00
139	1	21	TYR	HE1	H	6.629	0.08
140	1	21	TYR	HE2	H	6.615	0.00
141	1	21	TYR	HH	H	9.632	0.03
142	1	21	TYR	C	C	176.090	0.11
143	1	21	TYR	CA	C	59.947	0.13
144	1	21	TYR	CB	C	38.379	0.08
145	1	21	TYR	CG	C	126.617	0.10
146	1	21	TYR	CD1	C	134.232	0.09
147	1	21	TYR	CD2	C	133.325	0.74
148	1	21	TYR	CE1	C	116.250	0.16
149	1	21	TYR	CE2	C	118.628	0.00
150	1	21	TYR	CZ	C	160.055	0.20
151	1	21	TYR	N	N	124.447	0.19
152	1	22	VAL	H	H	8.414	0.02
153	1	22	VAL	HA	H	4.277	0.03
154	1	22	VAL	C	C	178.264	0.10
155	1	22	VAL	CA	C	66.895	0.11
156	1	22	VAL	CB	C	31.744	0.11
157	1	22	VAL	CG1	C	24.158	0.14
158	1	22	VAL	CG2	C	22.343	0.19
159	1	22	VAL	N	N	121.146	0.19
160	1	23	ASP	H	H	7.940	0.02
161	1	23	ASP	CA	C	58.123	0.12
162	1	23	ASP	CB	C	40.510	0.24
163	1	23	ASP	N	N	118.561	0.03
164	1	24	ARG	H	H	8.866	0.06
165	1	24	ARG	C	C	179.766	0.07
166	1	24	ARG	CA	C	59.941	0.13
167	1	24	ARG	CB	C	32.582	0.24
168	1	24	ARG	CG	C	27.666	0.11
169	1	24	ARG	CD	C	43.485	0.13
170	1	24	ARG	CZ	C	159.594	0.25
171	1	24	ARG	N	N	127.345	0.00
172	1	25	PHE	H	H	8.941	0.02
173	1	25	PHE	C	C	177.399	0.16
174	1	25	PHE	CA	C	62.812	0.06
175	1	25	PHE	CB	C	38.904	0.10
176	1	25	PHE	CG	C	133.200	0.10
177	1	25	PHE	N	N	124.644	0.06
178	1	26	TYR	H	H	8.923	0.05
179	1	26	TYR	HB3	H	3.345	0.00
180	1	26	TYR	HD1	H	7.466	0.00
181	1	26	TYR	HE1	H	6.744	0.12
182	1	26	TYR	HH	H	9.735	0.09
183	1	26	TYR	C	C	179.329	0.07
184	1	26	TYR	CA	C	63.717	0.22
185	1	26	TYR	CB	C	38.138	0.22
186	1	26	TYR	CG	C	127.073	0.05
187	1	26	TYR	CD1	C	132.175	0.30
188	1	26	TYR	CE1	C	118.621	0.17
189	1	26	TYR	CE2	C	118.464	0.00
190	1	26	TYR	CZ	C	160.673	0.21
191	1	26	TYR	N	N	117.307	0.25
192	1	27	LYS	CA	C	58.267	0.00
193	1	27	LYS	N	N	121.038	0.00
194	1	28	THR	H	H	7.875	0.05
195	1	28	THR	HA	H	5.053	0.02
196	1	28	THR	HB	H	3.949	0.00
197	1	28	THR	HG21	H	0.914	0.03
198	1	28	THR	HG22	H	0.914	0.03
199	1	28	THR	HG23	H	0.914	0.03
200	1	28	THR	C	C	176.865	0.11
201	1	28	THR	CA	C	67.061	0.10
202	1	28	THR	CB	C	68.156	0.25
203	1	28	THR	CG2	C	21.353	0.13
204	1	28	THR	N	N	118.249	0.34
205	1	29	LEU	H	H	8.834	0.08
206	1	29	LEU	C	C	179.256	0.14
207	1	29	LEU	CA	C	57.704	0.16
208	1	29	LEU	CB	C	43.056	0.19
209	1	29	LEU	CG	C	26.568	0.21
210	1	29	LEU	CD1	C	24.874	0.10
211	1	29	LEU	N	N	125.255	0.27
212	1	31	ALA	H	H	8.776	0.05
213	1	31	ALA	HA	H	4.234	0.00
214	1	31	ALA	HB1	H	1.494	0.00
215	1	31	ALA	HB2	H	1.494	0.00
216	1	31	ALA	HB3	H	1.494	0.00
217	1	31	ALA	C	C	177.829	0.26
218	1	31	ALA	CA	C	52.417	0.21
219	1	31	ALA	CB	C	19.550	0.22
220	1	31	ALA	N	N	118.683	0.07
221	1	32	GLU	C	C	176.099	0.08
222	1	32	GLU	CA	C	56.708	0.03
223	1	32	GLU	CB	C	30.345	0.15
224	1	32	GLU	CG	C	31.168	0.14
225	1	32	GLU	CD	C	181.804	0.09
226	1	32	GLU	N	N	122.597	0.09
227	1	33	GLN	H	H	7.686	0.03
228	1	33	GLN	C	C	173.737	0.07
229	1	33	GLN	CA	C	55.257	0.14
230	1	33	GLN	CB	C	27.879	0.09
231	1	33	GLN	CG	C	33.837	0.09
232	1	33	GLN	CD	C	176.090	0.16
233	1	33	GLN	N	N	126.536	0.25
234	1	34	ALA	H	H	7.717	0.02
235	1	34	ALA	HB1	H	1.490	0.00
236	1	34	ALA	HB2	H	1.490	0.00
237	1	34	ALA	HB3	H	1.490	0.00
238	1	34	ALA	C	C	176.341	0.08
239	1	34	ALA	CA	C	51.557	0.09
240	1	34	ALA	CB	C	21.409	0.08
241	1	34	ALA	N	N	126.889	0.06
242	1	35	SER	H	H	9.694	0.06
243	1	35	SER	C	C	174.985	0.07
244	1	35	SER	CA	C	57.688	0.07
245	1	35	SER	CB	C	65.067	0.08
246	1	35	SER	N	N	117.902	0.12
247	1	36	GLN	H	H	9.277	0.01
248	1	36	GLN	C	C	178.041	0.11
249	1	36	GLN	CA	C	58.952	0.17
250	1	36	GLN	CB	C	28.966	0.21
251	1	36	GLN	CG	C	34.128	0.12
252	1	36	GLN	N	N	121.665	0.16
253	1	37	GLU	CA	C	58.579	0.15
254	1	37	GLU	CB	C	30.257	0.26
255	1	37	GLU	CG	C	36.482	0.04
256	1	37	GLU	CD	C	183.887	0.04
257	1	39	LYS	H	H	9.032	0.06
258	1	39	LYS	C	C	179.573	0.14
259	1	39	LYS	CA	C	61.133	0.13
260	1	39	LYS	CB	C	30.425	0.09
261	1	39	LYS	CG	C	25.191	0.10
262	1	39	LYS	CD	C	28.152	0.24
263	1	39	LYS	CE	C	43.487	0.08
264	1	39	LYS	N	N	122.235	0.27
265	1	40	ASN	H	H	7.322	0.04
266	1	40	ASN	HB3	H	2.340	0.04
267	1	40	ASN	HD21	H	6.893	0.00
268	1	40	ASN	C	C	176.637	0.15
269	1	40	ASN	CA	C	55.996	0.17
270	1	40	ASN	CB	C	37.042	0.18
271	1	40	ASN	CG	C	176.278	0.13
272	1	40	ASN	N	N	120.794	0.08
273	1	40	ASN	ND2	N	112.221	0.00
274	1	41	TRP	H	H	8.002	0.01
275	1	41	TRP	HE1	H	10.293	0.01
276	1	41	TRP	C	C	179.897	0.00
277	1	41	TRP	CA	C	60.781	0.23
278	1	41	TRP	CB	C	28.603	0.20
279	1	41	TRP	CG	C	110.181	0.24
280	1	41	TRP	CD1	C	126.321	0.11
281	1	41	TRP	CD2	C	130.608	0.10
282	1	41	TRP	CE2	C	138.425	0.16
283	1	41	TRP	CE3	C	121.472	0.13
284	1	41	TRP	CZ2	C	114.648	0.15
285	1	41	TRP	CZ3	C	119.612	0.21
286	1	41	TRP	CH2	C	123.860	0.18
287	1	41	TRP	N	N	123.334	0.20
288	1	41	TRP	NE1	N	130.291	0.00
289	1	42	MET	H	H	8.247	0.03
290	1	42	MET	C	C	178.487	0.00
291	1	42	MET	CA	C	60.491	0.13
292	1	42	MET	CB	C	34.752	0.12
293	1	42	MET	CG	C	30.931	0.12
294	1	42	MET	CE	C	19.793	0.11
295	1	42	MET	N	N	122.023	0.34
296	1	43	THR	H	H	8.230	0.04
297	1	43	THR	HG21	H	1.360	0.04
298	1	43	THR	HG22	H	1.360	0.04
299	1	43	THR	HG23	H	1.360	0.04
300	1	43	THR	C	C	175.945	0.19
301	1	43	THR	CA	C	67.601	0.21
302	1	43	THR	CB	C	68.460	0.14
303	1	43	THR	CG2	C	22.137	0.16
304	1	43	THR	N	N	116.933	0.17
305	1	44	GLU	C	C	177.405	0.07
306	1	44	GLU	CA	C	59.065	0.25
307	1	44	GLU	CB	C	30.318	0.18
308	1	44	GLU	CG	C	37.149	0.34
309	1	44	GLU	CD	C	182.989	0.10
310	1	44	GLU	N	N	118.118	0.22
311	1	45	THR	H	H	7.756	0.05
312	1	45	THR	HA	H	3.868	0.00
313	1	45	THR	HB	H	4.386	0.00
314	1	45	THR	HG21	H	1.105	0.03
315	1	45	THR	HG22	H	1.105	0.03
316	1	45	THR	HG23	H	1.105	0.03
317	1	45	THR	C	C	175.898	0.11
318	1	45	THR	CA	C	63.619	0.15
319	1	45	THR	CB	C	70.093	0.19
320	1	45	THR	CG2	C	21.962	0.15
321	1	45	THR	N	N	111.549	0.15
322	1	46	LEU	H	H	8.617	0.02
323	1	46	LEU	C	C	177.434	0.08
324	1	46	LEU	CA	C	57.011	0.12
325	1	46	LEU	CB	C	43.032	0.14
326	1	46	LEU	CG	C	26.948	0.13
327	1	46	LEU	CD1	C	21.958	0.11
328	1	46	LEU	N	N	120.163	0.07
329	1	47	LEU	H	H	9.588	0.02
330	1	47	LEU	C	C	180.564	0.20
331	1	47	LEU	CA	C	59.444	0.11
332	1	47	LEU	CB	C	41.449	0.17
333	1	47	LEU	CG	C	27.026	0.16
334	1	47	LEU	CD1	C	24.226	0.11
335	1	47	LEU	N	N	118.674	0.15
336	1	48	VAL	H	H	8.521	0.05
337	1	48	VAL	C	C	177.584	0.06
338	1	48	VAL	CA	C	66.109	0.10
339	1	48	VAL	CB	C	31.658	0.08
340	1	48	VAL	CG1	C	23.251	0.21
341	1	48	VAL	CG2	C	21.729	0.08
342	1	48	VAL	N	N	117.210	0.08
343	1	49	GLN	C	C	177.492	0.05
344	1	49	GLN	CA	C	59.622	0.10
345	1	49	GLN	CB	C	30.157	0.17
346	1	49	GLN	CG	C	33.123	0.10
347	1	49	GLN	CD	C	179.846	0.14
348	1	49	GLN	N	N	117.354	0.08
349	1	50	ASN	H	H	8.138	0.01
350	1	50	ASN	HA	H	5.177	0.00
351	1	50	ASN	HD21	H	8.307	0.00
352	1	50	ASN	C	C	176.005	0.13
353	1	50	ASN	CA	C	53.360	0.12
354	1	50	ASN	CB	C	38.118	0.13
355	1	50	ASN	CG	C	177.965	0.14
356	1	50	ASN	N	N	113.872	0.15
357	1	50	ASN	ND2	N	111.280	0.00
358	1	51	ALA	H	H	7.445	0.05
359	1	51	ALA	HA	H	4.263	0.02
360	1	51	ALA	HB1	H	1.685	0.01
361	1	51	ALA	HB2	H	1.685	0.01
362	1	51	ALA	HB3	H	1.685	0.01
363	1	51	ALA	C	C	175.829	0.14
364	1	51	ALA	CA	C	52.078	0.10
365	1	51	ALA	CB	C	18.988	0.07
366	1	51	ALA	N	N	125.192	0.19
367	1	52	ASN	H	H	9.337	0.04
368	1	52	ASN	HD21	H	6.822	0.00
369	1	52	ASN	C	C	173.431	0.09
370	1	52	ASN	CA	C	51.985	0.07
371	1	52	ASN	CB	C	35.418	0.13
372	1	52	ASN	CG	C	174.876	0.10
373	1	52	ASN	N	N	117.878	0.21
374	1	52	ASN	ND2	N	111.753	0.00
375	1	53	PRO	C	C	178.371	0.06
376	1	53	PRO	CA	C	66.540	0.09
377	1	53	PRO	CB	C	32.087	0.15
378	1	53	PRO	CG	C	28.865	0.15
379	1	53	PRO	CD	C	49.546	0.11
380	1	53	PRO	N	N	131.576	0.08
381	1	54	ASP	H	H	7.589	0.02
382	1	54	ASP	C	C	179.109	0.14
383	1	54	ASP	CA	C	57.453	0.15
384	1	54	ASP	CB	C	42.616	0.13
385	1	54	ASP	N	N	115.517	0.12
386	1	55	CYS	H	H	8.587	0.00
387	1	55	CYS	HA	H	4.554	0.00
388	1	55	CYS	HB3	H	3.221	0.00
389	1	55	CYS	C	C	176.628	0.05
390	1	55	CYS	CA	C	63.362	0.11
391	1	55	CYS	CB	C	28.322	0.10
392	1	55	CYS	N	N	115.266	0.21
393	1	56	LYS	H	H	9.674	0.06
394	1	56	LYS	C	C	178.314	0.08
395	1	56	LYS	CA	C	61.886	0.12
396	1	56	LYS	CB	C	32.794	0.15
397	1	56	LYS	CG	C	26.405	0.16
398	1	56	LYS	CD	C	29.694	0.11
399	1	56	LYS	CE	C	42.291	0.21
400	1	56	LYS	N	N	122.194	0.29
401	1	57	THR	H	H	7.968	0.02
402	1	57	THR	HG21	H	1.337	0.02
403	1	57	THR	HG22	H	1.337	0.02
404	1	57	THR	HG23	H	1.337	0.02
405	1	57	THR	C	C	176.672	0.14
406	1	57	THR	CA	C	66.592	0.13
407	1	57	THR	CB	C	69.362	0.09
408	1	57	THR	CG2	C	21.703	0.11
409	1	57	THR	N	N	112.918	0.23
410	1	58	ILE	H	H	6.636	0.01
411	1	58	ILE	HG21	H	0.775	0.00
412	1	58	ILE	HG22	H	0.775	0.00
413	1	58	ILE	HG23	H	0.775	0.00
414	1	58	ILE	HD11	H	0.913	0.00
415	1	58	ILE	HD12	H	0.913	0.00
416	1	58	ILE	HD13	H	0.913	0.00
417	1	58	ILE	C	C	178.758	0.07
418	1	58	ILE	CA	C	64.813	0.09
419	1	58	ILE	CB	C	38.919	0.14
420	1	58	ILE	CG1	C	29.716	0.17
421	1	58	ILE	CG2	C	18.663	0.12
422	1	58	ILE	CD1	C	14.654	0.11
423	1	58	ILE	N	N	122.728	0.18
424	1	59	LEU	H	H	7.975	0.04
425	1	59	LEU	C	C	180.800	0.16
426	1	59	LEU	CA	C	57.672	0.22
427	1	59	LEU	CB	C	42.291	0.15
428	1	59	LEU	CG	C	26.337	0.13
429	1	59	LEU	CD1	C	22.853	0.14
430	1	59	LEU	N	N	119.772	0.19
431	1	60	LYS	H	H	8.671	0.11
432	1	60	LYS	HA	H	4.053	0.02
433	1	60	LYS	C	C	178.753	0.09
434	1	60	LYS	CA	C	59.129	0.20
435	1	60	LYS	CB	C	31.990	0.08
436	1	60	LYS	CG	C	25.568	0.19
437	1	60	LYS	CD	C	29.237	0.09
438	1	60	LYS	CE	C	42.091	0.06
439	1	60	LYS	N	N	119.305	0.22
440	1	61	ALA	H	H	8.436	0.01
441	1	61	ALA	HA	H	4.268	0.00
442	1	61	ALA	HB1	H	1.566	0.01
443	1	61	ALA	HB2	H	1.566	0.01
444	1	61	ALA	HB3	H	1.566	0.01
445	1	61	ALA	C	C	178.859	0.06
446	1	61	ALA	CA	C	53.707	0.17
447	1	61	ALA	CB	C	18.563	0.10
448	1	61	ALA	N	N	120.340	0.10
449	1	62	LEU	H	H	7.589	0.05
450	1	62	LEU	C	C	178.854	0.12
451	1	62	LEU	CA	C	56.369	0.14
452	1	62	LEU	CB	C	42.817	0.23
453	1	62	LEU	CG	C	26.384	0.16
454	1	62	LEU	CD1	C	23.248	0.14
455	1	62	LEU	N	N	118.205	0.18
456	1	63	GLY	H	H	7.575	0.02
457	1	63	GLY	C	C	172.445	0.35
458	1	63	GLY	CA	C	44.825	0.16
459	1	63	GLY	N	N	104.828	0.21
460	1	64	PRO	HA	H	4.435	0.03
461	1	64	PRO	HD2	H	3.720	0.00
462	1	64	PRO	C	C	178.436	0.13
463	1	64	PRO	CA	C	63.998	0.25
464	1	64	PRO	CB	C	32.074	0.19
465	1	64	PRO	CG	C	27.311	0.26
466	1	64	PRO	CD	C	50.083	0.15
467	1	64	PRO	N	N	132.978	0.12
468	1	65	GLY	H	H	8.826	0.01
469	1	65	GLY	C	C	175.040	0.24
470	1	65	GLY	CA	C	45.505	0.11
471	1	65	GLY	N	N	108.467	0.24
472	1	66	ALA	H	H	6.877	0.00
473	1	66	ALA	HA	H	4.573	0.00
474	1	66	ALA	HB1	H	1.393	0.02
475	1	66	ALA	HB2	H	1.393	0.02
476	1	66	ALA	HB3	H	1.393	0.02
477	1	66	ALA	C	C	178.173	0.12
478	1	66	ALA	CA	C	52.595	0.13
479	1	66	ALA	CB	C	20.293	0.15
480	1	66	ALA	N	N	123.533	0.22
481	1	67	THR	H	H	8.839	0.02
482	1	67	THR	HA	H	5.907	0.05
483	1	67	THR	HB	H	4.470	0.00
484	1	67	THR	HG21	H	1.434	0.01
485	1	67	THR	HG22	H	1.434	0.01
486	1	67	THR	HG23	H	1.434	0.01
487	1	67	THR	C	C	175.559	0.17
488	1	67	THR	CA	C	60.621	0.14
489	1	67	THR	CB	C	71.501	0.07
490	1	67	THR	CG2	C	22.211	0.24
491	1	67	THR	N	N	113.881	0.20
492	1	68	LEU	H	H	9.067	0.01
493	1	68	LEU	C	C	179.478	0.09
494	1	68	LEU	CA	C	58.306	0.14
495	1	68	LEU	CB	C	41.288	0.12
496	1	68	LEU	CG	C	27.504	0.39
497	1	68	LEU	CD1	C	25.501	0.12
498	1	68	LEU	CD2	C	23.248	0.11
499	1	68	LEU	N	N	123.053	0.26
500	1	69	GLU	H	H	8.683	0.03
501	1	69	GLU	C	C	179.558	0.08
502	1	69	GLU	CA	C	60.889	0.30
503	1	69	GLU	CB	C	28.697	0.23
504	1	69	GLU	CG	C	37.495	0.20
505	1	69	GLU	CD	C	184.046	0.13
506	1	69	GLU	N	N	118.249	0.26
507	1	70	GLU	H	H	7.210	0.06
508	1	70	GLU	HA	H	4.104	0.01
509	1	70	GLU	C	C	180.868	0.04
510	1	70	GLU	CA	C	59.482	0.15
511	1	70	GLU	CB	C	29.747	0.09
512	1	70	GLU	CG	C	37.677	0.14
513	1	70	GLU	CD	C	184.173	0.09
514	1	70	GLU	N	N	120.421	0.21
515	1	71	MET	H	H	9.259	0.00
516	1	71	MET	C	C	177.626	0.02
517	1	71	MET	CA	C	60.431	0.09
518	1	71	MET	CB	C	32.608	0.30
519	1	71	MET	CG	C	30.371	0.25
520	1	71	MET	N	N	120.910	0.19
521	1	72	MET	H	H	8.088	0.03
522	1	72	MET	C	C	180.587	0.09
523	1	72	MET	CA	C	59.566	0.12
524	1	72	MET	CB	C	34.139	0.07
525	1	72	MET	CG	C	30.333	0.19
526	1	72	MET	N	N	117.257	0.12
527	1	73	THR	H	H	8.626	0.04
528	1	73	THR	HA	H	5.678	0.04
529	1	73	THR	HB	H	4.077	0.01
530	1	73	THR	HG21	H	1.338	0.02
531	1	73	THR	HG22	H	1.338	0.02
532	1	73	THR	HG23	H	1.338	0.02
533	1	73	THR	C	C	177.198	0.11
534	1	73	THR	CA	C	67.273	0.09
535	1	73	THR	CB	C	69.110	0.15
536	1	73	THR	CG2	C	22.160	0.12
537	1	73	THR	N	N	118.330	0.31
538	1	74	ALA	H	H	7.946	0.02
539	1	74	ALA	HA	H	4.131	0.03
540	1	74	ALA	HB1	H	1.475	0.01
541	1	74	ALA	HB2	H	1.475	0.01
542	1	74	ALA	HB3	H	1.475	0.01
543	1	74	ALA	C	C	180.626	0.17
544	1	74	ALA	CA	C	55.151	0.13
545	1	74	ALA	CB	C	19.311	0.23
546	1	74	ALA	N	N	122.652	0.41
547	1	75	CYS	H	H	7.427	0.00
548	1	75	CYS	C	C	176.164	0.25
549	1	75	CYS	CA	C	59.905	0.11
550	1	75	CYS	CB	C	28.791	0.11
551	1	75	CYS	N	N	111.270	0.24
552	1	76	GLN	H	H	7.689	0.01
553	1	76	GLN	C	C	173.773	0.10
554	1	76	GLN	CA	C	59.679	0.16
555	1	76	GLN	CB	C	29.813	0.16
556	1	76	GLN	CG	C	34.110	0.14
557	1	76	GLN	CD	C	176.399	0.14
558	1	76	GLN	N	N	125.885	0.19
559	1	77	GLY	H	H	8.781	0.01
560	1	77	GLY	HA3	H	3.438	0.00
561	1	77	GLY	C	C	176.628	0.10
562	1	77	GLY	CA	C	43.985	0.16
563	1	77	GLY	N	N	98.242	0.18
564	1	78	VAL	H	H	7.259	0.04
565	1	78	VAL	HA	H	4.041	0.00
566	1	78	VAL	HG11	H	0.957	0.08
567	1	78	VAL	HG12	H	0.957	0.08
568	1	78	VAL	HG13	H	0.957	0.08
569	1	78	VAL	C	C	177.569	0.20
570	1	78	VAL	CA	C	64.929	0.12
571	1	78	VAL	CB	C	30.580	0.12
572	1	78	VAL	CG1	C	23.213	0.11
573	1	78	VAL	CG2	C	21.870	0.13
574	1	78	VAL	N	N	123.216	0.16
575	1	79	GLY	H	H	8.834	0.03
576	1	79	GLY	C	C	174.553	0.04
577	1	79	GLY	CA	C	45.577	0.13
578	1	79	GLY	N	N	119.090	0.07
579	1	80	GLY	H	H	8.719	0.06
580	1	80	GLY	C	C	171.478	0.09
581	1	80	GLY	CA	C	44.785	0.15
582	1	80	GLY	N	N	108.375	0.10
583	1	81	PRO	HG2	H	1.988	0.01
584	1	81	PRO	HD2	H	3.872	0.00
585	1	81	PRO	C	C	179.514	0.09
586	1	81	PRO	CA	C	66.351	0.15
587	1	81	PRO	CB	C	32.441	0.20
588	1	81	PRO	CG	C	28.101	0.16
589	1	81	PRO	CD	C	49.576	0.14
590	1	81	PRO	N	N	132.625	0.08
591	1	82	GLY	H	H	9.903	0.02
592	1	82	GLY	HA3	H	3.814	0.00
593	1	82	GLY	C	C	175.998	0.07
594	1	82	GLY	CA	C	47.415	0.08
595	1	82	GLY	N	N	109.911	0.15
596	1	83	HIS	H	H	9.130	0.03
597	1	83	HIS	HA	H	4.193	0.01
598	1	83	HIS	HB3	H	3.088	0.03
599	1	83	HIS	HD2	H	7.038	0.00
600	1	83	HIS	HE1	H	7.527	0.18
601	1	83	HIS	HE2	H	12.251	0.00
602	1	83	HIS	C	C	176.897	0.09
603	1	83	HIS	CA	C	61.220	0.16
604	1	83	HIS	CB	C	32.663	0.22
605	1	83	HIS	CG	C	138.377	0.15
606	1	83	HIS	CD2	C	118.161	0.16
607	1	83	HIS	CE1	C	137.406	0.16
608	1	83	HIS	N	N	125.613	0.37
609	1	83	HIS	ND1	N	253.800	0.00
610	1	83	HIS	NE2	N	167.700	0.00
611	1	84	LYS	H	H	8.716	0.03
612	1	84	LYS	HA	H	4.703	0.00
613	1	84	LYS	HG3	H	0.835	0.00
614	1	84	LYS	HD3	H	1.246	0.00
615	1	84	LYS	C	C	179.302	0.06
616	1	84	LYS	CA	C	60.451	0.20
617	1	84	LYS	CB	C	32.984	0.19
618	1	84	LYS	CG	C	25.626	0.09
619	1	84	LYS	CD	C	29.186	0.24
620	1	84	LYS	CE	C	43.807	0.22
621	1	84	LYS	N	N	117.735	0.07
622	1	85	ALA	H	H	8.758	0.04
623	1	85	ALA	HA	H	3.969	0.02
624	1	85	ALA	HB1	H	1.499	0.00
625	1	85	ALA	HB2	H	1.499	0.00
626	1	85	ALA	HB3	H	1.499	0.00
627	1	85	ALA	C	C	178.236	0.07
628	1	85	ALA	CA	C	55.079	0.08
629	1	85	ALA	CB	C	19.628	0.16
630	1	85	ALA	N	N	118.776	0.19
631	1	86	ARG	H	H	7.584	0.05
632	1	86	ARG	C	C	179.836	0.12
633	1	86	ARG	CA	C	59.932	0.19
634	1	86	ARG	CB	C	30.002	0.29
635	1	86	ARG	CG	C	27.736	0.17
636	1	86	ARG	CD	C	43.473	0.13
637	1	86	ARG	CZ	C	160.781	0.00
638	1	86	ARG	N	N	117.977	0.09
639	1	87	VAL	H	H	8.178	0.04
640	1	87	VAL	HA	H	4.226	0.00
641	1	87	VAL	HG11	H	1.147	0.00
642	1	87	VAL	HG12	H	1.147	0.00
643	1	87	VAL	HG13	H	1.147	0.00
644	1	87	VAL	C	C	178.245	0.09
645	1	87	VAL	CA	C	67.157	0.17
646	1	87	VAL	CB	C	30.832	0.19
647	1	87	VAL	CG1	C	24.754	0.41
648	1	87	VAL	CG2	C	22.031	0.16
649	1	87	VAL	N	N	124.128	0.14
650	1	88	LEU	H	H	7.525	0.02
651	1	88	LEU	HA	H	4.660	0.00
652	1	88	LEU	HB3	H	1.000	0.00
653	1	88	LEU	C	C	178.149	0.00
654	1	88	LEU	CA	C	57.450	0.08
655	1	88	LEU	CB	C	42.867	0.11
656	1	88	LEU	N	N	122.267	0.08
657	1	89	ALA	H	H	8.527	0.07
658	1	89	ALA	HA	H	4.233	0.00
659	1	89	ALA	HB1	H	1.414	0.00
660	1	89	ALA	HB2	H	1.414	0.00
661	1	89	ALA	HB3	H	1.414	0.00
662	1	89	ALA	C	C	180.426	0.04
663	1	89	ALA	CA	C	56.030	0.13
664	1	89	ALA	CB	C	18.899	0.10
665	1	89	ALA	N	N	122.549	0.16
666	1	90	GLU	H	H	7.936	0.08
667	1	90	GLU	HA	H	4.022	0.01
668	1	90	GLU	C	C	179.880	0.24
669	1	90	GLU	CA	C	59.669	0.12
670	1	90	GLU	CB	C	29.582	0.10
671	1	90	GLU	CG	C	36.702	0.13
672	1	90	GLU	CD	C	183.513	0.09
673	1	90	GLU	N	N	117.864	0.15
674	1	91	ALA	H	H	8.694	0.04
675	1	91	ALA	HA	H	4.282	0.08
676	1	91	ALA	HB1	H	1.499	0.00
677	1	91	ALA	HB2	H	1.499	0.00
678	1	91	ALA	HB3	H	1.499	0.00
679	1	91	ALA	C	C	181.021	0.07
680	1	91	ALA	CA	C	55.325	0.17
681	1	91	ALA	CB	C	18.916	0.12
682	1	91	ALA	N	N	122.558	0.10
683	1	92	MET	H	H	8.599	0.02
684	1	92	MET	HA	H	4.072	0.04
685	1	92	MET	C	C	178.813	0.00
686	1	92	MET	CA	C	56.126	0.17
687	1	92	MET	CB	C	32.841	0.21
688	1	92	MET	CG	C	31.123	0.25
689	1	92	MET	N	N	115.512	0.32
690	1	93	SER	H	H	8.836	0.03
691	1	93	SER	C	C	176.204	0.00
692	1	93	SER	CA	C	56.728	0.13
693	1	93	SER	CB	C	63.455	0.15
694	1	93	SER	N	N	116.037	0.12
695	1	94	GLN	H	H	6.793	0.07
696	1	94	GLN	C	C	179.598	0.09
697	1	94	GLN	CA	C	59.883	0.17
698	1	94	GLN	CB	C	29.960	0.23
699	1	94	GLN	N	N	118.217	0.19
700	1	95	VAL	H	H	8.290	0.03
701	1	95	VAL	C	C	179.848	0.03
702	1	95	VAL	CA	C	65.531	0.12
703	1	95	VAL	CB	C	31.212	0.18
704	1	95	VAL	CG1	C	21.352	0.08
705	1	95	VAL	CG2	C	20.649	0.11
706	1	95	VAL	N	N	115.940	0.22
707	1	96	THR	H	H	7.680	0.00
708	1	96	THR	HG21	H	1.210	0.00
709	1	96	THR	HG22	H	1.210	0.00
710	1	96	THR	HG23	H	1.210	0.00
711	1	96	THR	C	C	174.572	0.00
712	1	96	THR	CA	C	62.389	0.18
713	1	96	THR	CB	C	69.809	0.30
714	1	96	THR	CG2	C	22.642	0.00
715	1	96	THR	N	N	123.794	0.05
716	1	97	ASN	H	H	8.654	0.01
717	1	97	ASN	HD21	H	7.543	0.00
718	1	97	ASN	C	C	176.571	0.02
719	1	97	ASN	CA	C	56.655	0.18
720	1	97	ASN	CB	C	37.508	0.16
721	1	97	ASN	N	N	115.507	0.31
722	1	97	ASN	ND2	N	112.434	0.00
723	1	98	THR	H	H	8.062	0.00
724	1	98	THR	HG21	H	1.070	0.00
725	1	98	THR	HG22	H	1.070	0.00
726	1	98	THR	HG23	H	1.070	0.00
727	1	98	THR	C	C	174.567	0.00
728	1	98	THR	CA	C	62.317	0.06
729	1	98	THR	CB	C	69.934	0.23
730	1	98	THR	N	N	114.602	0.24
731	1	99	ALA	H	H	7.110	0.12
732	1	99	ALA	HA	H	4.462	0.02
733	1	99	ALA	HB1	H	1.443	0.02
734	1	99	ALA	HB2	H	1.443	0.02
735	1	99	ALA	HB3	H	1.443	0.02
736	1	99	ALA	C	C	177.946	0.08
737	1	99	ALA	CA	C	52.687	0.13
738	1	99	ALA	CB	C	19.656	0.11
739	1	99	ALA	N	N	118.271	0.23
740	1	100	THR	HA	H	3.688	0.00
741	1	100	THR	HG21	H	1.025	0.01
742	1	100	THR	HG22	H	1.025	0.01
743	1	100	THR	HG23	H	1.025	0.01
744	1	100	THR	C	C	177.521	0.00
745	1	100	THR	CA	C	63.011	0.35
746	1	100	THR	CB	C	70.795	0.12
747	1	100	THR	CG2	C	21.765	0.13
748	1	100	THR	N	N	114.633	0.05
749	1	101	ILE	H	H	9.288	0.00
750	1	101	ILE	HG21	H	0.928	0.00
751	1	101	ILE	HG22	H	0.928	0.00
752	1	101	ILE	HG23	H	0.928	0.00
753	1	101	ILE	HD11	H	0.878	0.00
754	1	101	ILE	HD12	H	0.878	0.00
755	1	101	ILE	HD13	H	0.878	0.00
756	1	101	ILE	C	C	172.097	0.00
757	1	101	ILE	CA	C	61.283	0.22
758	1	101	ILE	CB	C	38.695	0.06
759	1	101	ILE	CG1	C	27.584	0.15
760	1	101	ILE	CG2	C	17.680	0.07
761	1	101	ILE	CD1	C	13.140	0.12
762	1	101	ILE	N	N	124.179	0.13
763	2	1	2I4	H16	H	2.843	0.00
764	2	1	2I4	H19	H	3.587	0.00
765	2	1	2I4	H29	H	4.924	0.00
766	2	1	2I4	H3	H	4.833	0.00
767	2	1	2I4	H32	H	3.144	0.00
768	3	1	IHP	H1	H	4.864	0.00
769	3	1	IHP	H5	H	4.864	0.00
770	3	1	IHP	H3	H	4.864	0.00

Release date

2021-07-13

Citation

Structural basis of HIV-1 maturation inhibitor binding and activity
Sarkar, S., Zadrozny, K.K., Zadorozhnyi, R., Russell, R.W., Quinn, C.M., Kleinpeter, A., Ablan, S., Meshkin, H., Perilla, J.R., Freed, E.O., Ganser-Pornillos, B.K., Pornillos, O., Gronenborn, A.M., Polenova, T.
Nat. Commun. (2023), 14, 1237-1237, PubMed 36871077 , DOI 10.1038/s41467-023-36569-y , Abstract

Related entities 1. Gag protein, entity 1, : 1 : 7 : 96 : 103 entities Detail

Interaction partners 1. Gag protein, entity 1, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 25 experiments Detail

1 2D CORD 10 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

State isotropic, Solvent system Protein buffer, Pressure 1 atm, Temperature 277.15 K, pH 8, Details 400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1, 400 uM IP6, 360 uM BVM, Protein buffer

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

2 2D CORD 25 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

3 2D CORD 50 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

4 2D CORD 100 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

5 2D CORD 200 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

6 2D CORD 10 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

State isotropic, Solvent system Protein buffer, Pressure 1 atm, Temperature 263.15 K, pH 8, Details 400 uM [U-100% 13C; U-100% 15N] HIV-1 CACTD-SP1, 400 uM IP6, 360 uM BVM, Protein buffer

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

7 2D CORD 25 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

8 2D CORD 100 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

9 2D CORD 200 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

10 2D NCACX 50 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

11 2D NCACX 50 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

12 2D CORD 25 ms

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

13 2D CORD 100 ms

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

14 2D CORD 250 ms

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

15 2D CORD 500 ms

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

16 2D direct INADEQUATE

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

17 2D PAIN CP

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N]	400 uM
2	IP6	natural abundance	400 uM
3	BVM	natural abundance	360 uM
4	NaCl	natural abundance	250 mM

18 2D CORD 50 ms

Instrument

Bruker AVANCE III - 850 MHz

Sample

State isotropic, Solvent system protein buffer, Pressure 1 atm, Temperature 268.15 K, pH 8, Details 400 uM [U-100% 13C; U-100% 15N; 99.9%-2H] HIV-1 CACTD-SP1, 400 uM IP6, 360 uM Bevirimat, protein buffer

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

19 2D HC CP HETCOR

Instrument

Bruker AVANCE III - 850 MHz

Sample

State isotropic, Solvent system protein buffer, Pressure 1 atm, Temperature 277.15 K, pH 8, Details 400 uM [U-100% 13C; U-100% 15N; 99.9%-2H] HIV-1 CACTD-SP1, 400 uM IP6, 360 uM Bevirimat, protein buffer

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

20 2D doubleREDOR HETCOR

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

21 2D hNH HETCOR

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

22 2D hPH HETCOR

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

23 1D 31P direct polarization

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

24 1D 31P cross polarization

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

25 1D doubleREDOR

Instrument

Bruker AVANCE III - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	HIV-1 CACTD-SP1	[U-100% 13C; U-100% 15N; 99.9%-2H]	400 uM
6	IP6	natural abundance	400 uM
7	Bevirimat	natural abundance	360 uM
8	NaCl	natural abundance	250 mM

Chemical shift validation 5 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30929_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	2I4	3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid	Assigned chemical shifts
3	1	IHP	INOSITOL HEXAKISPHOSPHATE	Assigned chemical shifts

Content subtype: bmr30929_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	770		100.0 (chain: 2, length: 1), 100.0 (chain: 3, length: 1), 96.1 (chain: 1, length: 102)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%

-
X
|
X

Entity_assembly_ID: 3, Chain length: 1, Sequence coverage: 100.0%

-
X
|
X

Entity_assembly_ID: 1, Chain length: 102, Sequence coverage: 96.1%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GGSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVLAEAMSQVTNTAT
||| ||||||||||||||||||||||||| ||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GGS.TSILDIRQGPKEPFRDYVDRFYKTL.AEQASQE.KNWMTETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVLAEAMSQVTNTAT
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--
IM
| 
I 
-

Total number of assignments
- ¹³C chemical shifts: 417
- ¹⁵N chemical shifts: 102
- ¹H chemical shifts: 251

Completeness of assignments

Entity_assemble_ID: 2
Entity_assemble_ID: 3

Comp_index_ID	Comp_ID
1	2I4

Comp_index_ID	Comp_ID
1	IHP

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
9	ASP	CG	180.184
12	GLN	CD	178.383
14	PRO	N	138.877
15	LYS	HZ1	8.562
15	LYS	HZ2	8.562
15	LYS	HZ3	8.562
16	GLU	CD	183.968
17	PRO	N	145.308
18	PHE	CG	139.033
20	ASP	CG	178.334
21	TYR	HH	9.632
21	TYR	CG	126.617
21	TYR	CZ	160.055
24	ARG	CZ	159.594
25	PHE	CG	133.2
26	TYR	HH	9.735
26	TYR	CG	127.073
26	TYR	CZ	160.673
32	GLU	CD	181.804
33	GLN	CD	176.09
37	GLU	CD	183.887
40	ASN	CG	176.278
41	TRP	CG	110.181
41	TRP	CD2	130.608
41	TRP	CE2	138.425
44	GLU	CD	182.989
49	GLN	CD	179.846
50	ASN	CG	177.965
52	ASN	CG	174.876
53	PRO	N	131.576
64	PRO	N	132.978
69	GLU	CD	184.046
70	GLU	CD	184.173
76	GLN	CD	176.399
81	PRO	N	132.625
83	HIS	HE2	12.251
83	HIS	CG	138.377
83	HIS	ND1	253.8
83	HIS	NE2	167.7
86	ARG	CZ	160.781
90	GLU	CD	183.513

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	443	389	87.8
¹⁵N chemical shifts	112	95	84.8
¹H chemical shifts	597	179	30.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	204	191	93.6
¹⁵N chemical shifts	96	90	93.8
¹H chemical shifts	207	117	56.5

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	239	198	82.8
¹⁵N chemical shifts	16	5	31.2
¹H chemical shifts	390	62	15.9

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	61	46	75.4
¹H chemical shifts	61	29	47.5

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	25	16	64.0
¹⁵N chemical shifts	1	1	100.0
¹H chemical shifts	26	8	30.8

Redox state of CYS
Peptide bond of PRO
Tautomeric state of HIS
Rotameric state of ILE , LEU, and VAL
Histogram of normalized assigned chemical shifts
Random coil index and derived parameters (S² and NMR RMSD)
- Chain_ID: 1

Keywords HIV-1 capsid, HIV-AIDS, PROTEIN BINDING, maturation inhibitors

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Sequence chart about top aligned regions

Sequence chart about interacting regions

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Found 1 Document (0.629 seconds)

BMRB: 30929

Related entities 1. Gag protein, entity 1, : 1 : 7 : 96 : 103 entities Detail

Interaction partners 1. Gag protein, entity 1, : 2 interactors Detail

Experiments performed 25 experiments Detail

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Chemical shift validation 5 contents Detail