BMRB: 31010

NMR solution structure of xanthusin-1

Authors

Harvey, P.J., Craik, D.J.

Assembly

Xanthusin-1

Entity

1. Xanthusin-1 (polymer, Thiol state: all disulfide bound), 36 monomers, 4019.482 Da Detail

NAPEFTQSVC ERNSDCDHFC GEGFGHCIRG MYCACM

Formula weight

4019.482 Da

Entity Connection

disulfide 3 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS10:SG	1:CYS27:SG
2	disulfide	sing	1:CYS16:SG	1:CYS33:SG
3	disulfide	sing	1:CYS20:SG	1:CYS35:SG

Source organism

Myxococcus xanthus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 200, ¹³C: 85, ¹⁵N: 32 assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	ASN	HA	H	4.341	0.002	1
2	1	1	ASN	HB2	H	2.966	0.008	2
3	1	1	ASN	HB3	H	2.866	0.000	2
4	1	1	ASN	CA	C	52.326	0.000	1
5	1	1	ASN	CB	C	37.568	0.014	1
6	1	2	ALA	H	H	8.655	0.002	1
7	1	2	ALA	HA	H	4.642	0.003	1
8	1	2	ALA	HB1	H	1.374	0.001	1
9	1	2	ALA	HB2	H	1.374	0.001	1
10	1	2	ALA	HB3	H	1.374	0.001	1
11	1	2	ALA	CA	C	50.684	0.000	1
12	1	2	ALA	CB	C	18.005	0.000	1
13	1	2	ALA	N	N	125.602	0.000	1
14	1	3	PRO	HA	H	4.366	0.002	1
15	1	3	PRO	HB2	H	2.221	0.003	2
16	1	3	PRO	HB3	H	1.769	0.006	2
17	1	3	PRO	HG2	H	2.005	0.001	2
18	1	3	PRO	HG3	H	2.005	0.001	2
19	1	3	PRO	HD2	H	3.782	0.001	2
20	1	3	PRO	HD3	H	3.632	0.002	2
21	1	3	PRO	CA	C	63.078	0.000	1
22	1	3	PRO	CB	C	32.065	0.001	1
23	1	3	PRO	CG	C	27.453	0.000	1
24	1	3	PRO	CD	C	50.463	0.006	1
25	1	4	GLU	H	H	8.344	0.001	1
26	1	4	GLU	HA	H	4.274	0.002	1
27	1	4	GLU	HB2	H	1.954	0.005	2
28	1	4	GLU	HB3	H	1.901	0.003	2
29	1	4	GLU	HG2	H	2.356	0.005	2
30	1	4	GLU	HG3	H	2.261	0.003	2
31	1	4	GLU	CA	C	55.866	0.000	1
32	1	4	GLU	CB	C	29.247	0.005	1
33	1	4	GLU	CG	C	32.943	0.014	1
34	1	4	GLU	N	N	120.431	0.000	1
35	1	5	PHE	H	H	8.204	0.001	1
36	1	5	PHE	HA	H	4.885	0.008	1
37	1	5	PHE	HB2	H	3.064	0.003	2
38	1	5	PHE	HB3	H	2.925	0.005	2
39	1	5	PHE	HD1	H	7.127	0.007	3
40	1	5	PHE	HD2	H	7.127	0.007	3
41	1	5	PHE	HE1	H	7.227	0.002	3
42	1	5	PHE	HE2	H	7.227	0.002	3
43	1	5	PHE	CA	C	57.045	0.000	1
44	1	5	PHE	CB	C	40.208	0.035	1
45	1	6	THR	H	H	8.242	0.003	1
46	1	6	THR	HA	H	4.321	0.002	1
47	1	6	THR	HB	H	3.893	0.013	1
48	1	6	THR	HG21	H	0.930	0.001	1
49	1	6	THR	HG22	H	0.930	0.001	1
50	1	6	THR	HG23	H	0.930	0.001	1
51	1	6	THR	CA	C	61.657	0.000	1
52	1	6	THR	CB	C	70.076	0.000	1
53	1	6	THR	CG2	C	20.932	0.000	1
54	1	6	THR	N	N	116.899	0.000	1
55	1	7	GLN	H	H	8.489	0.002	1
56	1	7	GLN	HA	H	4.373	0.001	1
57	1	7	GLN	HB2	H	2.118	0.002	2
58	1	7	GLN	HB3	H	1.997	0.006	2
59	1	7	GLN	HG2	H	2.336	0.003	2
60	1	7	GLN	HG3	H	2.336	0.003	2
61	1	7	GLN	CA	C	56.155	0.000	1
62	1	7	GLN	CB	C	29.055	0.001	1
63	1	7	GLN	CG	C	33.911	0.000	1
64	1	7	GLN	N	N	124.408	0.000	1
65	1	8	SER	H	H	8.204	0.001	1
66	1	8	SER	HA	H	4.502	0.004	1
67	1	8	SER	HB2	H	3.769	0.005	2
68	1	8	SER	HB3	H	3.644	0.008	2
69	1	8	SER	CA	C	57.943	0.000	1
70	1	8	SER	CB	C	64.235	0.009	1
71	1	9	VAL	H	H	8.106	0.001	1
72	1	9	VAL	HA	H	4.226	0.004	1
73	1	9	VAL	HB	H	2.062	0.002	1
74	1	9	VAL	HG11	H	0.940	0.010	2
75	1	9	VAL	HG12	H	0.940	0.010	2
76	1	9	VAL	HG13	H	0.940	0.010	2
77	1	9	VAL	HG21	H	0.935	0.007	2
78	1	9	VAL	HG22	H	0.935	0.007	2
79	1	9	VAL	HG23	H	0.935	0.007	2
80	1	9	VAL	CA	C	62.580	0.000	1
81	1	9	VAL	CB	C	32.389	0.000	1
82	1	9	VAL	CG1	C	20.766	0.000	2
83	1	9	VAL	CG2	C	21.132	0.000	2
84	1	9	VAL	N	N	114.820	0.000	1
85	1	10	CYS	H	H	7.682	0.003	1
86	1	10	CYS	HA	H	4.797	0.004	1
87	1	10	CYS	HB2	H	3.095	0.009	2
88	1	10	CYS	HB3	H	3.005	0.007	2
89	1	10	CYS	CA	C	53.424	0.000	1
90	1	10	CYS	CB	C	44.991	0.000	1
91	1	10	CYS	N	N	117.254	0.000	1
92	1	11	GLU	H	H	9.425	0.004	1
93	1	11	GLU	HA	H	4.541	0.003	1
94	1	11	GLU	HB2	H	2.142	0.003	2
95	1	11	GLU	HB3	H	1.984	0.004	2
96	1	11	GLU	HG2	H	2.442	0.002	2
97	1	11	GLU	HG3	H	2.442	0.002	2
98	1	11	GLU	CA	C	56.013	0.000	1
99	1	11	GLU	CB	C	30.863	0.016	1
100	1	11	GLU	CG	C	33.147	0.000	1
101	1	11	GLU	N	N	117.215	0.000	1
102	1	12	ARG	H	H	8.135	0.001	1
103	1	12	ARG	HA	H	4.747	0.007	1
104	1	12	ARG	HB2	H	2.034	0.002	2
105	1	12	ARG	HB3	H	1.794	0.002	2
106	1	12	ARG	HG2	H	1.674	0.001	2
107	1	12	ARG	HG3	H	1.496	0.002	2
108	1	12	ARG	HD2	H	3.187	0.001	2
109	1	12	ARG	HD3	H	3.187	0.001	2
110	1	12	ARG	HE	H	7.226	0.001	1
111	1	12	ARG	CA	C	53.647	0.000	1
112	1	12	ARG	CB	C	32.585	0.000	1
113	1	12	ARG	CG	C	25.927	0.003	1
114	1	12	ARG	CD	C	43.247	0.000	1
115	1	12	ARG	N	N	117.295	0.000	1
116	1	13	ASN	H	H	9.326	0.003	1
117	1	13	ASN	HA	H	4.219	0.002	1
118	1	13	ASN	HB2	H	3.168	0.005	2
119	1	13	ASN	HB3	H	2.889	0.001	2
120	1	13	ASN	CA	C	57.379	0.000	1
121	1	13	ASN	CB	C	36.784	0.029	1
122	1	13	ASN	N	N	122.813	0.000	1
123	1	14	SER	H	H	8.644	0.002	1
124	1	14	SER	HA	H	4.195	0.004	1
125	1	14	SER	HB2	H	4.054	0.003	2
126	1	14	SER	HB3	H	3.889	0.003	2
127	1	14	SER	CA	C	60.712	0.000	1
128	1	14	SER	CB	C	62.080	0.004	1
129	1	14	SER	N	N	113.366	0.000	1
130	1	15	ASP	H	H	7.723	0.001	1
131	1	15	ASP	HA	H	4.596	0.003	1
132	1	15	ASP	HB2	H	3.130	0.002	2
133	1	15	ASP	HB3	H	3.130	0.002	2
134	1	15	ASP	CA	C	56.982	0.000	1
135	1	15	ASP	CB	C	41.185	0.000	1
136	1	15	ASP	N	N	123.677	0.000	1
137	1	16	CYS	H	H	8.105	0.002	1
138	1	16	CYS	HA	H	5.057	0.003	1
139	1	16	CYS	HB2	H	3.312	0.004	2
140	1	16	CYS	HB3	H	2.945	0.001	2
141	1	16	CYS	CA	C	53.653	0.000	1
142	1	16	CYS	CB	C	37.471	0.000	1
143	1	16	CYS	N	N	121.210	0.000	1
144	1	17	ASP	H	H	7.879	0.000	1
145	1	17	ASP	HA	H	4.254	0.004	1
146	1	17	ASP	HB2	H	2.962	0.004	2
147	1	17	ASP	HB3	H	2.597	0.003	2
148	1	17	ASP	CA	C	57.317	0.000	1
149	1	17	ASP	CB	C	39.330	0.010	1
150	1	17	ASP	N	N	124.999	0.000	1
151	1	18	HIS	H	H	8.541	0.001	1
152	1	18	HIS	HA	H	4.379	0.001	1
153	1	18	HIS	HB2	H	3.219	0.005	2
154	1	18	HIS	HB3	H	3.024	0.007	2
155	1	18	HIS	HD2	H	6.992	0.001	1
156	1	18	HIS	HE1	H	8.356	0.000	1
157	1	18	HIS	CA	C	58.028	0.000	1
158	1	18	HIS	CB	C	27.239	0.008	1
159	1	18	HIS	N	N	117.416	0.000	1
160	1	19	PHE	H	H	7.393	0.002	1
161	1	19	PHE	HA	H	4.513	0.003	1
162	1	19	PHE	HB2	H	3.149	0.006	2
163	1	19	PHE	HB3	H	3.039	0.002	2
164	1	19	PHE	HD1	H	7.238	0.003	3
165	1	19	PHE	HD2	H	7.238	0.003	3
166	1	19	PHE	HE1	H	7.412	0.002	3
167	1	19	PHE	HE2	H	7.412	0.002	3
168	1	19	PHE	CA	C	59.244	0.000	1
169	1	19	PHE	CB	C	40.329	0.015	1
170	1	19	PHE	N	N	116.455	0.000	1
171	1	20	CYS	H	H	7.608	0.001	1
172	1	20	CYS	HA	H	4.814	0.012	1
173	1	20	CYS	HB2	H	2.459	0.004	2
174	1	20	CYS	HB3	H	3.153	0.004	2
175	1	20	CYS	CA	C	54.012	0.000	1
176	1	20	CYS	CB	C	40.305	0.024	1
177	1	20	CYS	N	N	114.018	0.000	1
178	1	21	GLY	H	H	8.389	0.001	1
179	1	21	GLY	HA2	H	4.432	0.003	2
180	1	21	GLY	HA3	H	3.773	0.005	2
181	1	21	GLY	CA	C	44.252	0.004	1
182	1	21	GLY	N	N	111.050	0.000	1
183	1	22	GLU	H	H	8.448	0.002	1
184	1	22	GLU	HA	H	3.965	0.002	1
185	1	22	GLU	HB2	H	2.012	0.001	2
186	1	22	GLU	HB3	H	2.012	0.001	2
187	1	22	GLU	HG2	H	2.450	0.004	2
188	1	22	GLU	HG3	H	2.364	0.001	2
189	1	22	GLU	CA	C	57.385	0.000	1
190	1	22	GLU	CB	C	28.085	0.000	1
191	1	22	GLU	N	N	121.807	0.000	1
192	1	23	GLY	H	H	8.510	0.002	1
193	1	23	GLY	HA2	H	3.886	0.002	2
194	1	23	GLY	HA3	H	3.724	0.003	2
195	1	23	GLY	CA	C	45.184	0.014	1
196	1	23	GLY	N	N	112.565	0.000	1
197	1	24	PHE	H	H	7.955	0.001	1
198	1	24	PHE	HA	H	4.840	0.012	1
199	1	24	PHE	HB2	H	3.352	0.005	2
200	1	24	PHE	HB3	H	2.644	0.003	2
201	1	24	PHE	HD1	H	7.147	0.001	3
202	1	24	PHE	HD2	H	7.147	0.001	3
203	1	24	PHE	HE1	H	7.341	0.002	3
204	1	24	PHE	HE2	H	7.341	0.002	3
205	1	24	PHE	CA	C	57.321	0.000	1
206	1	24	PHE	CB	C	40.212	0.006	1
207	1	24	PHE	N	N	117.247	0.000	1
208	1	25	GLY	H	H	8.594	0.001	1
209	1	25	GLY	HA2	H	4.578	0.003	2
210	1	25	GLY	HA3	H	3.470	0.001	2
211	1	25	GLY	CA	C	46.238	0.014	1
212	1	25	GLY	N	N	109.025	0.000	1
213	1	26	HIS	H	H	8.717	0.003	1
214	1	26	HIS	HA	H	4.666	0.004	1
215	1	26	HIS	HB2	H	3.073	0.005	2
216	1	26	HIS	HB3	H	2.961	0.007	2
217	1	26	HIS	HD2	H	7.297	0.001	1
218	1	26	HIS	HE1	H	8.636	0.000	1
219	1	26	HIS	CA	C	53.565	0.000	1
220	1	26	HIS	CB	C	30.731	0.016	1
221	1	26	HIS	N	N	120.073	0.000	1
222	1	27	CYS	H	H	9.110	0.003	1
223	1	27	CYS	HA	H	5.022	0.003	1
224	1	27	CYS	HB2	H	2.809	0.003	2
225	1	27	CYS	HB3	H	2.632	0.003	2
226	1	27	CYS	CA	C	55.141	0.000	1
227	1	27	CYS	CB	C	38.004	0.021	1
228	1	27	CYS	N	N	125.101	0.000	1
229	1	28	ILE	H	H	9.250	0.005	1
230	1	28	ILE	HA	H	4.079	0.004	1
231	1	28	ILE	HB	H	1.502	0.009	1
232	1	28	ILE	HG12	H	1.135	0.003	2
233	1	28	ILE	HG13	H	1.096	0.006	2
234	1	28	ILE	HG21	H	0.788	0.003	1
235	1	28	ILE	HG22	H	0.788	0.003	1
236	1	28	ILE	HG23	H	0.788	0.003	1
237	1	28	ILE	HD11	H	0.466	0.004	1
238	1	28	ILE	HD12	H	0.466	0.004	1
239	1	28	ILE	HD13	H	0.466	0.004	1
240	1	28	ILE	CA	C	59.771	0.000	1
241	1	28	ILE	CB	C	35.912	0.000	1
242	1	28	ILE	CG1	C	26.461	0.010	1
243	1	28	ILE	CG2	C	17.256	0.000	1
244	1	28	ILE	CD1	C	10.506	0.000	1
245	1	28	ILE	N	N	132.785	0.000	1
246	1	29	ARG	H	H	9.014	0.003	1
247	1	29	ARG	HA	H	3.892	0.002	1
248	1	29	ARG	HB2	H	2.137	0.002	2
249	1	29	ARG	HB3	H	1.848	0.005	2
250	1	29	ARG	HG2	H	1.704	0.007	2
251	1	29	ARG	HG3	H	1.657	0.002	2
252	1	29	ARG	HD2	H	3.272	0.002	2
253	1	29	ARG	HD3	H	3.272	0.002	2
254	1	29	ARG	HE	H	7.243	0.001	1
255	1	29	ARG	CA	C	57.384	0.000	1
256	1	29	ARG	CB	C	28.853	0.006	1
257	1	29	ARG	CG	C	28.349	0.008	1
258	1	29	ARG	CD	C	43.559	0.000	1
259	1	29	ARG	N	N	123.997	0.000	1
260	1	30	GLY	H	H	7.439	0.001	1
261	1	30	GLY	HA2	H	4.086	0.002	2
262	1	30	GLY	HA3	H	4.086	0.002	2
263	1	30	GLY	CA	C	46.626	0.000	1
264	1	30	GLY	N	N	105.189	0.000	1
265	1	31	MET	H	H	8.209	0.001	1
266	1	31	MET	HA	H	4.713	0.007	1
267	1	31	MET	HB2	H	1.914	0.002	2
268	1	31	MET	HB3	H	1.851	0.005	2
269	1	31	MET	HG2	H	2.457	0.008	2
270	1	31	MET	HG3	H	2.440	0.008	2
271	1	31	MET	CA	C	56.564	0.000	1
272	1	31	MET	CB	C	36.169	0.011	1
273	1	31	MET	CG	C	31.704	0.000	1
274	1	31	MET	N	N	117.624	0.000	1
275	1	32	TYR	H	H	7.417	0.002	1
276	1	32	TYR	HA	H	5.005	0.004	1
277	1	32	TYR	HB2	H	2.971	0.006	2
278	1	32	TYR	HB3	H	2.820	0.004	2
279	1	32	TYR	HD1	H	6.858	0.002	3
280	1	32	TYR	HD2	H	6.858	0.002	3
281	1	32	TYR	HE1	H	6.724	0.002	3
282	1	32	TYR	HE2	H	6.724	0.002	3
283	1	32	TYR	CA	C	55.850	0.000	1
284	1	32	TYR	CB	C	40.964	0.005	1
285	1	32	TYR	N	N	114.467	0.000	1
286	1	33	CYS	H	H	8.775	0.003	1
287	1	33	CYS	HA	H	5.384	0.009	1
288	1	33	CYS	HB2	H	2.752	0.005	2
289	1	33	CYS	HB3	H	2.529	0.006	2
290	1	33	CYS	CA	C	53.923	0.000	1
291	1	33	CYS	CB	C	39.984	0.011	1
292	1	33	CYS	N	N	117.397	0.000	1
293	1	34	ALA	H	H	9.205	0.003	1
294	1	34	ALA	HA	H	4.908	0.009	1
295	1	34	ALA	HB1	H	1.480	0.001	1
296	1	34	ALA	HB2	H	1.480	0.001	1
297	1	34	ALA	HB3	H	1.480	0.001	1
298	1	34	ALA	CA	C	50.582	0.000	1
299	1	34	ALA	CB	C	22.378	0.000	1
300	1	34	ALA	N	N	126.179	0.000	1
301	1	35	CYS	H	H	8.833	0.002	1
302	1	35	CYS	HA	H	5.643	0.006	1
303	1	35	CYS	HB2	H	3.501	0.007	2
304	1	35	CYS	HB3	H	2.747	0.002	2
305	1	35	CYS	CA	C	52.066	0.000	1
306	1	35	CYS	CB	C	36.980	0.012	1
307	1	35	CYS	N	N	118.867	0.000	1
308	1	36	MET	H	H	8.859	0.003	1
309	1	36	MET	HA	H	4.422	0.002	1
310	1	36	MET	HB2	H	2.169	0.001	2
311	1	36	MET	HB3	H	2.000	0.003	2
312	1	36	MET	HG2	H	2.433	0.002	2
313	1	36	MET	HG3	H	2.429	0.008	2
314	1	36	MET	CA	C	56.179	0.000	1
315	1	36	MET	CB	C	33.259	0.014	1
316	1	36	MET	CG	C	32.220	0.000	1
317	1	36	MET	N	N	125.198	0.000	1

Release date

2022-05-08

Citation

Discovery of five classes of bacterial defensins: ancestral precursors of defensins from Eukarya?
Pires, A.S., Harvey, P.J., Freitas, C.G., Maximiano, M.R., Costa, R.A., Fensterseifer, I.C.M., Rigueiras, P.O., Porto, W.F., Craik, D.J., Franco, O.L.

Related entities 1. Xanthusin-1, : 6 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail