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BMRB: 30873

7LX4

Structure of Hact-SCRiP1

Authors

Schmidt, C.A., Daly, N.L.

Assembly

Hact-2

Entity

1. Hact-2 (polymer, Thiol state: all disulfide bound), 41 monomers, 4577.330 Da Detail

XSEFCGHDVG ECVPPKLVCR PPTHECLHFP CPGYLKCCCY P

Formula weight

4577.33 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS37:SG
2	disulfide	sing	1:CYS12:SG	1:CYS31:SG
3	disulfide	sing	1:CYS19:SG	1:CYS38:SG
4	disulfide	sing	1:CYS26:SG	1:CYS39:SG

Source organism

Heliofungia actiniformis

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 247, ¹³C: 46 assignments Detail

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	2	SER	H	H	8.481	0.020	1
2	1	2	SER	HA	H	4.452	0.020	1
3	1	2	SER	HB2	H	3.786	0.020	2
4	1	2	SER	HB3	H	3.786	0.020	2
5	1	2	SER	CA	C	58.388	0.400	1
6	1	2	SER	CB	C	63.803	0.400	1
7	1	3	GLU	H	H	8.318	0.020	1
8	1	3	GLU	HA	H	4.504	0.020	1
9	1	3	GLU	HB2	H	2.046	0.020	2
10	1	3	GLU	HB3	H	1.900	0.020	2
11	1	3	GLU	HG2	H	2.358	0.020	2
12	1	3	GLU	HG3	H	2.358	0.020	2
13	1	3	GLU	CA	C	55.675	0.400	1
14	1	4	PHE	H	H	8.307	0.020	1
15	1	4	PHE	HA	H	4.653	0.020	1
16	1	4	PHE	HB2	H	3.072	0.020	2
17	1	4	PHE	HB3	H	3.072	0.020	2
18	1	4	PHE	HD1	H	7.178	0.020	1
19	1	4	PHE	HD2	H	7.178	0.020	1
20	1	4	PHE	CA	C	57.476	0.400	1
21	1	4	PHE	CB	C	41.206	0.400	1
22	1	5	CYS	H	H	8.243	0.020	1
23	1	5	CYS	HA	H	4.295	0.020	1
24	1	5	CYS	HB2	H	3.080	0.020	2
25	1	5	CYS	HB3	H	2.396	0.020	2
26	1	5	CYS	CA	C	55.233	0.400	1
27	1	6	GLY	H	H	7.560	0.020	1
28	1	6	GLY	HA2	H	4.281	0.020	2
29	1	6	GLY	HA3	H	4.063	0.020	2
30	1	7	HIS	H	H	8.980	0.020	1
31	1	7	HIS	HA	H	4.546	0.020	1
32	1	7	HIS	HB2	H	3.351	0.020	2
33	1	7	HIS	HB3	H	3.437	0.020	2
34	1	7	HIS	HD2	H	7.462	0.020	1
35	1	7	HIS	HE1	H	8.648	0.020	1
36	1	7	HIS	CD2	C	120.498	0.400	1
37	1	8	ASP	H	H	8.956	0.020	1
38	1	8	ASP	HA	H	4.670	0.020	1
39	1	8	ASP	HB2	H	2.805	0.020	2
40	1	8	ASP	HB3	H	2.842	0.020	2
41	1	9	VAL	H	H	8.087	0.020	1
42	1	9	VAL	HA	H	3.965	0.020	1
43	1	9	VAL	HB	H	2.016	0.020	1
44	1	9	VAL	HG11	H	0.850	0.020	2
45	1	9	VAL	HG12	H	0.850	0.020	2
46	1	9	VAL	HG13	H	0.850	0.020	2
47	1	9	VAL	HG21	H	0.485	0.020	2
48	1	9	VAL	HG22	H	0.485	0.020	2
49	1	9	VAL	HG23	H	0.485	0.020	2
50	1	9	VAL	CA	C	63.837	0.400	1
51	1	9	VAL	CG1	C	20.940	0.400	2
52	1	9	VAL	CG2	C	21.747	0.400	2
53	1	10	GLY	H	H	7.906	0.020	1
54	1	10	GLY	HA2	H	3.588	0.020	2
55	1	10	GLY	HA3	H	2.873	0.020	2
56	1	10	GLY	CA	C	46.653	0.400	1
57	1	11	GLU	H	H	8.172	0.020	1
58	1	11	GLU	HA	H	4.659	0.020	1
59	1	11	GLU	HB2	H	1.970	0.020	2
60	1	11	GLU	HB3	H	1.832	0.020	2
61	1	11	GLU	HG2	H	2.297	0.020	2
62	1	11	GLU	HG3	H	2.214	0.020	2
63	1	11	GLU	CG	C	33.226	0.400	1
64	1	12	CYS	H	H	8.799	0.020	1
65	1	12	CYS	HA	H	5.361	0.020	1
66	1	12	CYS	HB2	H	3.010	0.020	2
67	1	12	CYS	HB3	H	2.844	0.020	2
68	1	12	CYS	CA	C	55.271	0.400	1
69	1	12	CYS	CB	C	42.796	0.400	1
70	1	13	VAL	H	H	9.895	0.020	1
71	1	13	VAL	HA	H	5.009	0.020	1
72	1	13	VAL	HB	H	2.308	0.020	1
73	1	13	VAL	HG11	H	0.872	0.020	2
74	1	13	VAL	HG12	H	0.872	0.020	2
75	1	13	VAL	HG13	H	0.872	0.020	2
76	1	13	VAL	HG21	H	0.872	0.020	2
77	1	13	VAL	HG22	H	0.872	0.020	2
78	1	13	VAL	HG23	H	0.872	0.020	2
79	1	13	VAL	CG1	C	20.167	0.400	2
80	1	14	PRO	HA	H	4.540	0.020	1
81	1	14	PRO	HB2	H	2.549	0.020	2
82	1	14	PRO	HB3	H	1.972	0.020	2
83	1	14	PRO	HG2	H	2.184	0.020	2
84	1	14	PRO	HG3	H	2.309	0.020	2
85	1	14	PRO	HD2	H	3.947	0.020	2
86	1	14	PRO	HD3	H	3.633	0.020	2
87	1	14	PRO	CA	C	62.271	0.400	1
88	1	14	PRO	CB	C	31.816	0.400	1
89	1	15	PRO	HA	H	4.044	0.020	1
90	1	15	PRO	HB2	H	2.390	0.020	2
91	1	15	PRO	HD2	H	3.775	0.020	2
92	1	15	PRO	HD3	H	3.775	0.020	2
93	1	15	PRO	CA	C	65.371	0.400	1
94	1	16	LYS	H	H	8.389	0.020	1
95	1	16	LYS	HA	H	4.275	0.020	1
96	1	16	LYS	HB2	H	1.914	0.020	2
97	1	16	LYS	HB3	H	1.757	0.020	2
98	1	16	LYS	HG2	H	1.433	0.020	2
99	1	16	LYS	HG3	H	1.379	0.020	2
100	1	16	LYS	HD2	H	1.648	0.020	2
101	1	16	LYS	HD3	H	1.648	0.020	2
102	1	16	LYS	HE2	H	2.962	0.020	2
103	1	16	LYS	HE3	H	2.962	0.020	2
104	1	16	LYS	HZ1	H	7.559	0.020	1
105	1	16	LYS	HZ2	H	7.559	0.020	1
106	1	16	LYS	HZ3	H	7.559	0.020	1
107	1	16	LYS	CA	C	56.770	0.400	1
108	1	16	LYS	CG	C	25.587	0.400	1
109	1	16	LYS	CD	C	28.787	0.400	1
110	1	17	LEU	H	H	7.778	0.020	1
111	1	17	LEU	HA	H	4.288	0.020	1
112	1	17	LEU	HB2	H	1.612	0.020	2
113	1	17	LEU	HB3	H	1.612	0.020	2
114	1	17	LEU	HD11	H	0.953	0.020	2
115	1	17	LEU	HD12	H	0.953	0.020	2
116	1	17	LEU	HD13	H	0.953	0.020	2
117	1	17	LEU	HD21	H	0.864	0.020	2
118	1	17	LEU	HD22	H	0.864	0.020	2
119	1	17	LEU	HD23	H	0.864	0.020	2
120	1	17	LEU	CD1	C	24.841	0.400	2
121	1	17	LEU	CD2	C	24.043	0.400	2
122	1	18	VAL	H	H	8.079	0.020	1
123	1	18	VAL	HA	H	4.008	0.020	1
124	1	18	VAL	HB	H	1.939	0.020	1
125	1	18	VAL	HG11	H	0.956	0.020	2
126	1	18	VAL	HG12	H	0.956	0.020	2
127	1	18	VAL	HG13	H	0.956	0.020	2
128	1	18	VAL	HG21	H	0.956	0.020	2
129	1	18	VAL	HG22	H	0.956	0.020	2
130	1	18	VAL	HG23	H	0.956	0.020	2
131	1	18	VAL	CA	C	61.567	0.400	1
132	1	18	VAL	CG1	C	20.950	0.400	2
133	1	19	CYS	H	H	8.786	0.020	1
134	1	19	CYS	HA	H	4.403	0.020	1
135	1	19	CYS	HB2	H	3.310	0.020	2
136	1	19	CYS	HB3	H	2.371	0.020	2
137	1	19	CYS	CA	C	54.141	0.400	1
138	1	20	ARG	H	H	8.729	0.020	1
139	1	20	ARG	HA	H	4.533	0.020	1
140	1	20	ARG	HB2	H	1.792	0.020	2
141	1	20	ARG	HB3	H	1.792	0.020	2
142	1	20	ARG	HD2	H	3.256	0.020	2
143	1	20	ARG	HD3	H	3.256	0.020	2
144	1	20	ARG	HE	H	7.351	0.020	1
145	1	20	ARG	CA	C	54.171	0.400	1
146	1	20	ARG	CD	C	43.546	0.400	1
147	1	21	PRO	HA	H	4.681	0.020	1
148	1	21	PRO	HB2	H	2.447	0.020	2
149	1	21	PRO	HB3	H	1.869	0.020	2
150	1	21	PRO	HG2	H	2.188	0.020	2
151	1	21	PRO	HG3	H	2.085	0.020	2
152	1	21	PRO	HD2	H	4.163	0.020	2
153	1	21	PRO	HD3	H	3.664	0.020	2
154	1	21	PRO	CG	C	27.947	0.400	1
155	1	21	PRO	CD	C	51.287	0.400	1
156	1	22	PRO	HA	H	4.748	0.020	1
157	1	22	PRO	HB2	H	2.503	0.020	2
158	1	22	PRO	HD2	H	3.557	0.020	2
159	1	22	PRO	HD3	H	3.602	0.020	2
160	1	23	THR	H	H	8.956	0.020	1
161	1	23	THR	HA	H	5.143	0.020	1
162	1	23	THR	HB	H	3.632	0.020	1
163	1	23	THR	HG21	H	1.042	0.020	1
164	1	23	THR	HG22	H	1.042	0.020	1
165	1	23	THR	HG23	H	1.042	0.020	1
166	1	24	HIS	H	H	8.318	0.020	1
167	1	24	HIS	HA	H	4.918	0.020	1
168	1	24	HIS	HB2	H	3.210	0.020	2
169	1	24	HIS	HB3	H	3.210	0.020	2
170	1	24	HIS	HD2	H	7.175	0.020	1
171	1	24	HIS	HE1	H	8.634	0.020	1
172	1	24	HIS	CD2	C	120.758	0.400	1
173	1	25	GLU	H	H	9.222	0.020	1
174	1	25	GLU	HA	H	4.546	0.020	1
175	1	25	GLU	HB2	H	2.057	0.020	2
176	1	25	GLU	HB3	H	2.057	0.020	2
177	1	25	GLU	HG2	H	2.264	0.020	2
178	1	25	GLU	HG3	H	2.264	0.020	2
179	1	25	GLU	CA	C	58.658	0.400	1
180	1	25	GLU	CG	C	37.293	0.400	1
181	1	26	CYS	H	H	8.999	0.020	1
182	1	26	CYS	HA	H	5.241	0.020	1
183	1	26	CYS	HB2	H	3.369	0.020	2
184	1	26	CYS	HB3	H	2.915	0.020	2
185	1	26	CYS	CA	C	54.438	0.400	1
186	1	27	LEU	H	H	8.656	0.020	1
187	1	27	LEU	HA	H	4.400	0.020	1
188	1	27	LEU	HB2	H	1.575	0.020	2
189	1	27	LEU	HB3	H	1.482	0.020	2
190	1	27	LEU	HG	H	1.716	0.020	1
191	1	27	LEU	HD11	H	0.897	0.020	2
192	1	27	LEU	HD12	H	0.897	0.020	2
193	1	27	LEU	HD13	H	0.897	0.020	2
194	1	27	LEU	HD21	H	0.897	0.020	2
195	1	27	LEU	HD22	H	0.897	0.020	2
196	1	27	LEU	HD23	H	0.897	0.020	2
197	1	27	LEU	CG	C	27.228	0.400	1
198	1	28	HIS	H	H	8.505	0.020	1
199	1	28	HIS	HA	H	4.396	0.020	1
200	1	28	HIS	HB2	H	3.072	0.020	2
201	1	28	HIS	HB3	H	2.985	0.020	2
202	1	28	HIS	HD2	H	6.701	0.020	1
203	1	28	HIS	HE1	H	8.513	0.020	1
204	1	28	HIS	CA	C	56.650	0.400	1
205	1	28	HIS	CB	C	27.951	0.400	1
206	1	29	PHE	H	H	7.441	0.020	1
207	1	29	PHE	HA	H	5.035	0.020	1
208	1	29	PHE	HB2	H	2.494	0.020	2
209	1	29	PHE	HB3	H	3.330	0.020	2
210	1	29	PHE	HD1	H	7.159	0.020	1
211	1	29	PHE	HD2	H	7.159	0.020	1
212	1	29	PHE	HE1	H	6.726	0.020	1
213	1	29	PHE	HE2	H	6.726	0.020	1
214	1	30	PRO	HA	H	4.386	0.020	1
215	1	30	PRO	HB2	H	2.315	0.020	2
216	1	30	PRO	HD2	H	3.889	0.020	2
217	1	30	PRO	HD3	H	3.863	0.020	2
218	1	30	PRO	CA	C	63.834	0.400	1
219	1	31	CYS	H	H	8.460	0.020	1
220	1	31	CYS	HA	H	4.829	0.020	1
221	1	31	CYS	HB2	H	2.838	0.020	2
222	1	31	CYS	HB3	H	2.704	0.020	2
223	1	32	PRO	HA	H	4.497	0.020	1
224	1	32	PRO	HB2	H	2.301	0.020	2
225	1	32	PRO	HD2	H	3.846	0.020	2
226	1	32	PRO	HD3	H	3.705	0.020	2
227	1	32	PRO	CA	C	62.405	0.400	1
228	1	32	PRO	CD	C	51.338	0.400	1
229	1	33	GLY	H	H	8.442	0.020	1
230	1	33	GLY	HA2	H	3.719	0.020	2
231	1	33	GLY	HA3	H	3.584	0.020	2
232	1	34	TYR	H	H	8.585	0.020	1
233	1	34	TYR	HA	H	4.648	0.020	1
234	1	34	TYR	HB2	H	3.284	0.020	2
235	1	34	TYR	HB3	H	2.947	0.020	2
236	1	34	TYR	HD1	H	7.129	0.020	1
237	1	34	TYR	HD2	H	7.129	0.020	1
238	1	34	TYR	HE1	H	6.851	0.020	1
239	1	34	TYR	HE2	H	6.851	0.020	1
240	1	35	LEU	H	H	7.287	0.020	1
241	1	35	LEU	HA	H	4.305	0.020	1
242	1	35	LEU	HB2	H	1.725	0.020	2
243	1	35	LEU	HB3	H	1.725	0.020	2
244	1	35	LEU	HG	H	1.402	0.020	1
245	1	35	LEU	HD11	H	0.692	0.020	2
246	1	35	LEU	HD12	H	0.692	0.020	2
247	1	35	LEU	HD13	H	0.692	0.020	2
248	1	35	LEU	HD21	H	0.825	0.020	2
249	1	35	LEU	HD22	H	0.825	0.020	2
250	1	35	LEU	HD23	H	0.825	0.020	2
251	1	36	LYS	H	H	9.363	0.020	1
252	1	36	LYS	HA	H	4.812	0.020	1
253	1	36	LYS	HB2	H	1.676	0.020	2
254	1	36	LYS	HB3	H	1.565	0.020	2
255	1	36	LYS	HG2	H	1.252	0.020	2
256	1	36	LYS	HG3	H	1.158	0.020	2
257	1	36	LYS	HE2	H	2.667	0.020	2
258	1	36	LYS	HE3	H	2.667	0.020	2
259	1	36	LYS	HZ1	H	7.257	0.020	1
260	1	36	LYS	HZ2	H	7.257	0.020	1
261	1	36	LYS	HZ3	H	7.257	0.020	1
262	1	36	LYS	CB	C	36.594	0.400	1
263	1	36	LYS	CG	C	24.058	0.400	1
264	1	37	CYS	H	H	8.901	0.020	1
265	1	37	CYS	HA	H	4.687	0.020	1
266	1	37	CYS	HB2	H	3.699	0.020	2
267	1	37	CYS	HB3	H	3.169	0.020	2
268	1	38	CYS	H	H	9.115	0.020	1
269	1	38	CYS	HA	H	4.842	0.020	1
270	1	38	CYS	HB2	H	2.887	0.020	2
271	1	38	CYS	HB3	H	2.691	0.020	2
272	1	39	CYS	H	H	8.843	0.020	1
273	1	39	CYS	HA	H	4.657	0.020	1
274	1	39	CYS	HB2	H	2.611	0.020	2
275	1	39	CYS	HB3	H	2.310	0.020	2
276	1	40	TYR	H	H	7.856	0.020	1
277	1	40	TYR	HA	H	4.495	0.020	1
278	1	40	TYR	HB2	H	3.342	0.020	2
279	1	40	TYR	HB3	H	2.496	0.020	2
280	1	40	TYR	HD1	H	6.823	0.020	1
281	1	40	TYR	HD2	H	6.823	0.020	1
282	1	40	TYR	HE1	H	6.727	0.020	1
283	1	40	TYR	HE2	H	6.727	0.020	1
284	1	40	TYR	CD2	C	132.385	0.400	3
285	1	41	PRO	HA	H	4.441	0.020	1
286	1	41	PRO	HB2	H	2.358	0.020	2
287	1	41	PRO	HG2	H	2.101	0.020	2
288	1	41	PRO	HG3	H	2.069	0.020	2
289	1	41	PRO	HD2	H	3.533	0.020	2
290	1	41	PRO	HD3	H	3.911	0.020	2
291	1	41	PRO	CA	C	64.561	0.400	1
292	1	41	PRO	CG	C	27.964	0.400	1
293	1	41	PRO	CD	C	49.815	0.400	1

Release date

2021-03-29

Citation

Newly Discovered Peptides from the Coral Heliofungia actiniformis Show Structural and Functional Diversity
Schmidt, C.A., Cooke, I., Wilson, D.T., Miller, D.J., Peigneur, S., Tytgat, J., Field, M., Takjoo, R., Smout, M.J., Loukas, A., Daly, N.L.
J. Nat. Prod. (2022), 85, 1789-1798, PubMed 35829679 , DOI 10.1021/acs.jnatprod.2c00325 , Abstract

Related entities 1. Hact-2, : 1 : 6 entities Detail

Experiments performed 4 experiments Detail

#	Name	Isotope labeling	Type	Concentration
1	Hact-SCRiP1	natural abundance		0.5 mM

#	Name	Isotope labeling	Type	Concentration
1	Hact-SCRiP1	natural abundance		0.5 mM

#	Name	Isotope labeling	Type	Concentration
1	Hact-SCRiP1	natural abundance		0.5 mM

#	Name	Isotope labeling	Type	Concentration
1	Hact-SCRiP1	natural abundance		0.5 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30873_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:5:CYS:SG	1:37:CYS:SG	unknown, CA 55.233 ppm	unknown	n/a
1:12:CYS:SG	1:31:CYS:SG	oxidized, CA 55.271, CB 42.796 ppm	unknown	n/a
1:19:CYS:SG	1:38:CYS:SG	unknown, CA 54.141 ppm	unknown	n/a
1:26:CYS:SG	1:39:CYS:SG	unknown, CA 54.438 ppm	unknown	n/a

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

None

Non-standard residues

None

Content subtype: bmr30873_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	293		97.6 (chain: 1, length: 41)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 41, Sequence coverage: 97.6%
- Total number of assignments
  - ¹H chemical shifts: 247
  - ¹³C chemical shifts: 46
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
16	LYS	HZ1	7.559
16	LYS	HZ2	7.559
16	LYS	HZ3	7.559
36	LYS	HZ1	7.257
36	LYS	HZ2	7.257
36	LYS	HZ3	7.257

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	243	215	88.5
¹³C chemical shifts	185	46	24.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	78	76	97.4
¹³C chemical shifts	81	19	23.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	165	139	84.2
¹³C chemical shifts	104	27	26.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	13	100.0
¹³C chemical shifts	13	6	46.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	20	83.3
¹³C chemical shifts	24	3	12.5

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BMRB: 30873

Related entities 1. Hact-2, : 1 : 6 entities Detail

Experiments performed 4 experiments Detail

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Chemical shift validation 3 contents Detail