BMRB: 30991

Structural of the globular isoform of the novel conotoxin PnID derived from Conus pennaceus

Authors

Loening, N.M., Espiritu, M.J.

Assembly

Chi-conotoxin-like PnMRCL-013

Entity

1. Chi-conotoxin-like PnMRCL-013 (polymer, Thiol state: all disulfide bound), 13 monomers, 1320.628 Da Detail

STCCGYRMCV PCX

Formula weight

1320.628 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS9:SG
2	disulfide	sing	1:CYS4:SG	1:CYS12:SG

Source organism

Conus pennaceus

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 74, ¹³C: 36, ¹⁵N: 11 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	SER	HA	H	4.237	0.002	1
2	1	1	SER	HB2	H	4.006	0.002	1
3	1	1	SER	HB3	H	4.006	0.002	1
4	1	1	SER	CA	C	57.396	0.000	1
5	1	1	SER	CB	C	63.197	0.000	1
6	1	2	THR	H	H	8.745	0.005	1
7	1	2	THR	HA	H	4.418	0.006	1
8	1	2	THR	HB	H	4.182	0.004	1
9	1	2	THR	HG21	H	1.251	0.006	1
10	1	2	THR	HG22	H	1.251	0.006	1
11	1	2	THR	HG23	H	1.251	0.006	1
12	1	2	THR	CA	C	62.186	0.013	1
13	1	2	THR	CB	C	70.108	0.023	1
14	1	2	THR	CG2	C	22.124	0.027	1
15	1	2	THR	N	N	115.964	0.000	1
16	1	3	CYS	H	H	8.739	0.009	1
17	1	3	CYS	HA	H	4.834	0.004	1
18	1	3	CYS	HB2	H	3.041	0.011	2
19	1	3	CYS	HB3	H	3.231	0.007	2
20	1	3	CYS	CA	C	55.211	0.066	1
21	1	3	CYS	CB	C	43.976	0.067	1
22	1	3	CYS	N	N	121.946	0.000	1
23	1	4	CYS	H	H	9.205	0.003	1
24	1	4	CYS	HA	H	4.907	0.002	1
25	1	4	CYS	HB2	H	2.881	0.004	2
26	1	4	CYS	HB3	H	3.253	0.007	2
27	1	4	CYS	CA	C	60.163	0.000	1
28	1	4	CYS	CB	C	43.355	0.066	1
29	1	4	CYS	N	N	123.304	0.000	1
30	1	5	GLY	H	H	8.342	0.002	1
31	1	5	GLY	HA2	H	3.642	0.003	2
32	1	5	GLY	HA3	H	4.509	0.007	2
33	1	5	GLY	CA	C	44.229	0.021	1
34	1	5	GLY	N	N	108.118	0.000	1
35	1	6	TYR	H	H	8.521	0.002	1
36	1	6	TYR	HA	H	4.677	0.003	1
37	1	6	TYR	HB2	H	2.995	0.004	1
38	1	6	TYR	HB3	H	2.995	0.004	1
39	1	6	TYR	HD1	H	7.162	0.003	1
40	1	6	TYR	HD2	H	7.162	0.003	1
41	1	6	TYR	HE1	H	6.841	0.005	1
42	1	6	TYR	HE2	H	6.841	0.005	1
43	1	6	TYR	CA	C	58.136	0.023	1
44	1	6	TYR	CB	C	38.759	0.069	1
45	1	6	TYR	CD1	C	133.366	0.097	1
46	1	6	TYR	CD2	C	133.366	0.097	1
47	1	6	TYR	CE1	C	118.280	0.043	1
48	1	6	TYR	CE2	C	118.280	0.043	1
49	1	6	TYR	N	N	120.936	0.000	1
50	1	7	ARG	H	H	8.740	0.002	1
51	1	7	ARG	HA	H	3.844	0.005	1
52	1	7	ARG	HB2	H	1.669	0.005	2
53	1	7	ARG	HB3	H	1.811	0.009	2
54	1	7	ARG	HG2	H	0.979	0.009	2
55	1	7	ARG	HG3	H	1.199	0.006	2
56	1	7	ARG	HD2	H	3.023	0.008	1
57	1	7	ARG	HD3	H	3.023	0.008	1
58	1	7	ARG	HE	H	7.093	0.003	1
59	1	7	ARG	HH11	H	6.469	0.006	1
60	1	7	ARG	HH12	H	6.892	0.007	1
61	1	7	ARG	CA	C	57.789	0.053	1
62	1	7	ARG	CB	C	28.773	0.000	1
63	1	7	ARG	CG	C	27.239	0.054	1
64	1	7	ARG	CD	C	43.377	0.025	1
65	1	7	ARG	N	N	122.097	0.000	1
66	1	8	MET	H	H	7.654	0.002	1
67	1	8	MET	HA	H	4.469	0.003	1
68	1	8	MET	HB2	H	2.125	0.006	2
69	1	8	MET	HB3	H	1.917	0.005	2
70	1	8	MET	HG2	H	2.413	0.004	1
71	1	8	MET	HG3	H	2.413	0.004	1
72	1	8	MET	HE1	H	2.097	0.006	1
73	1	8	MET	HE2	H	2.097	0.006	1
74	1	8	MET	HE3	H	2.097	0.006	1
75	1	8	MET	CA	C	54.724	0.053	1
76	1	8	MET	CB	C	34.073	0.097	1
77	1	8	MET	CG	C	30.810	0.059	1
78	1	8	MET	CE	C	16.834	0.063	1
79	1	8	MET	N	N	116.000	0.000	1
80	1	9	CYS	H	H	8.784	0.002	1
81	1	9	CYS	HA	H	4.806	0.002	1
82	1	9	CYS	HB2	H	2.847	0.004	2
83	1	9	CYS	HB3	H	3.406	0.005	2
84	1	9	CYS	CA	C	57.321	0.029	1
85	1	9	CYS	CB	C	44.426	0.072	1
86	1	9	CYS	N	N	122.141	0.000	1
87	1	10	VAL	H	H	8.768	0.004	1
88	1	10	VAL	HA	H	4.741	0.005	1
89	1	10	VAL	HB	H	2.170	0.007	1
90	1	10	VAL	HG11	H	0.799	0.002	2
91	1	10	VAL	HG12	H	0.799	0.002	2
92	1	10	VAL	HG13	H	0.799	0.002	2
93	1	10	VAL	HG21	H	0.956	0.003	2
94	1	10	VAL	HG22	H	0.956	0.003	2
95	1	10	VAL	HG23	H	0.956	0.003	2
96	1	10	VAL	CA	C	59.031	0.057	1
97	1	10	VAL	CB	C	32.771	0.105	1
98	1	10	VAL	CG1	C	19.245	0.082	2
99	1	10	VAL	CG2	C	21.604	0.074	2
100	1	10	VAL	N	N	125.380	0.000	1
101	1	11	PRO	HA	H	4.532	0.004	1
102	1	11	PRO	HB2	H	1.851	0.005	2
103	1	11	PRO	HB3	H	2.380	0.003	2
104	1	11	PRO	HG2	H	2.141	0.004	2
105	1	11	PRO	HG3	H	1.992	0.005	2
106	1	11	PRO	HD2	H	3.642	0.005	2
107	1	11	PRO	HD3	H	3.894	0.004	2
108	1	11	PRO	CA	C	63.617	0.072	1
109	1	11	PRO	CB	C	31.903	0.081	1
110	1	11	PRO	CG	C	28.215	0.087	1
111	1	11	PRO	CD	C	50.901	0.099	1
112	1	12	CYS	H	H	8.918	0.002	1
113	1	12	CYS	HA	H	4.498	0.004	1
114	1	12	CYS	HB2	H	2.889	0.002	2
115	1	12	CYS	HB3	H	3.189	0.005	2
116	1	12	CYS	CA	C	55.258	0.032	1
117	1	12	CYS	CB	C	43.284	0.082	1
118	1	12	CYS	N	N	122.819	0.000	1
119	1	13	NH2	N	N	108.178	0.016	1
120	1	13	NH2	HN1	H	7.362	0.002	1
121	1	13	NH2	HN2	H	7.835	0.001	1

Release date

2022-08-12

Citation

Characterization of the Native Disulfide Isomers of the Novel χ-Conotoxin PnID: Implications for Further Increasing Conotoxin Diversity
Espiritu, M.J., Taylor, J.K., Sugai, C.K., Thapa, P., Loening, N.M., Gusman, E., Baoanan, Z.G., Baumann, M.H., Bingham, J.P.
Mar. Drugs (2023), 21, 61-61, PubMed 36827103 , DOI 10.3390/md21020061 , Abstract

Related entities 1. Chi-conotoxin-like PnMRCL-013, : 1 : 6 : 4 entities Detail

Experiments performed 4 experiments Detail

Chemical shift validation 3 contents Detail