BMRB: 34641

Solution structure of bee apamin

Authors

Mineev, K., Kuzmenkov, A., Vassilevski, A.

Assembly

Apamin

Entity

1. Apamin (polymer, Thiol state: all disulfide bound), 19 monomers, 2030.359 Da Detail

CNCKAPETAL CARRCQQHX

Formula weight

2030.359 Da

Entity Connection

disulfide 2 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS11:SG
2	disulfide	sing	1:CYS3:SG	1:CYS15:SG

Source organism

Apis mellifera

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 119, ¹³C: 44, ¹⁵N: 21 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	CYS	HA	H	4.674	0.000	1
2	1	1	CYS	HB2	H	3.115	0.000	2
3	1	1	CYS	HB3	H	2.714	0.000	2
4	1	1	CYS	CB	C	35.194	0.000	1
5	1	2	ASN	H	H	10.058	0.000	1
6	1	2	ASN	HA	H	4.869	0.000	1
7	1	2	ASN	HB2	H	2.759	0.000	1
8	1	2	ASN	HB3	H	3.152	0.000	1
9	1	2	ASN	HD21	H	7.618	0.000	2
10	1	2	ASN	HD22	H	7.016	0.000	2
11	1	2	ASN	CB	C	37.877	0.000	1
12	1	2	ASN	N	N	128.604	0.000	1
13	1	2	ASN	ND2	N	111.609	0.000	1
14	1	3	CYS	H	H	8.919	0.000	1
15	1	3	CYS	HA	H	4.742	0.000	1
16	1	3	CYS	HB2	H	2.787	0.000	1
17	1	3	CYS	HB3	H	3.335	0.000	1
18	1	3	CYS	CB	C	34.191	0.000	1
19	1	3	CYS	N	N	120.127	0.000	1
20	1	4	LYS	H	H	7.991	0.000	1
21	1	4	LYS	HA	H	4.231	0.000	1
22	1	4	LYS	HB2	H	1.850	0.000	2
23	1	4	LYS	HB3	H	1.850	0.000	2
24	1	4	LYS	HG2	H	1.525	0.000	2
25	1	4	LYS	HG3	H	1.435	0.000	2
26	1	4	LYS	HD2	H	1.699	0.000	2
27	1	4	LYS	HD3	H	1.699	0.000	2
28	1	4	LYS	HE2	H	3.011	0.000	2
29	1	4	LYS	HE3	H	3.011	0.000	2
30	1	4	LYS	HZ1	H	7.499	0.000	1
31	1	4	LYS	HZ2	H	7.499	0.000	1
32	1	4	LYS	HZ3	H	7.499	0.000	1
33	1	4	LYS	CA	C	57.327	0.000	1
34	1	4	LYS	CB	C	31.824	0.000	1
35	1	4	LYS	CG	C	24.776	0.000	1
36	1	4	LYS	CD	C	28.435	0.000	1
37	1	4	LYS	CE	C	41.697	0.000	1
38	1	4	LYS	N	N	119.288	0.000	1
39	1	5	ALA	H	H	7.152	0.000	1
40	1	5	ALA	HA	H	4.527	0.000	1
41	1	5	ALA	HB1	H	1.168	0.000	1
42	1	5	ALA	HB2	H	1.168	0.000	1
43	1	5	ALA	HB3	H	1.168	0.000	1
44	1	5	ALA	CB	C	17.625	0.000	1
45	1	5	ALA	N	N	119.932	0.000	1
46	1	6	PRO	HA	H	4.490	0.000	1
47	1	6	PRO	HB2	H	1.815	0.000	2
48	1	6	PRO	HB3	H	1.973	0.000	2
49	1	6	PRO	HG2	H	2.104	0.000	2
50	1	6	PRO	HG3	H	1.996	0.000	2
51	1	6	PRO	HD2	H	3.569	0.000	2
52	1	6	PRO	HD3	H	3.424	0.000	2
53	1	6	PRO	CA	C	63.950	0.000	1
54	1	6	PRO	CB	C	31.737	0.000	1
55	1	6	PRO	CG	C	27.286	0.000	1
56	1	6	PRO	CD	C	49.167	0.000	1
57	1	7	GLU	H	H	10.325	0.000	1
58	1	7	GLU	HA	H	4.218	0.000	1
59	1	7	GLU	HB2	H	2.258	0.000	2
60	1	7	GLU	HB3	H	2.159	0.000	2
61	1	7	GLU	HG2	H	2.566	0.000	2
62	1	7	GLU	HG3	H	2.566	0.000	2
63	1	7	GLU	CA	C	58.534	0.000	1
64	1	7	GLU	CB	C	29.430	0.000	1
65	1	7	GLU	CG	C	35.536	0.000	1
66	1	7	GLU	N	N	123.271	0.000	1
67	1	8	THR	H	H	7.331	0.000	1
68	1	8	THR	HA	H	4.674	0.000	1
69	1	8	THR	HB	H	4.629	0.000	1
70	1	8	THR	HG21	H	1.267	0.000	1
71	1	8	THR	HG22	H	1.267	0.000	1
72	1	8	THR	HG23	H	1.267	0.000	1
73	1	8	THR	CG2	C	21.750	0.000	1
74	1	8	THR	N	N	106.448	0.000	1
75	1	9	ALA	H	H	8.959	0.000	1
76	1	9	ALA	HA	H	4.201	0.000	1
77	1	9	ALA	HB1	H	1.476	0.000	1
78	1	9	ALA	HB2	H	1.476	0.000	1
79	1	9	ALA	HB3	H	1.476	0.000	1
80	1	9	ALA	CA	C	54.599	0.000	1
81	1	9	ALA	CB	C	17.510	0.000	1
82	1	9	ALA	N	N	125.411	0.000	1
83	1	10	LEU	H	H	8.139	0.000	1
84	1	10	LEU	HA	H	4.107	0.000	1
85	1	10	LEU	HB2	H	1.679	0.000	2
86	1	10	LEU	HB3	H	1.617	0.000	2
87	1	10	LEU	HG	H	1.601	0.000	1
88	1	10	LEU	HD11	H	0.948	0.000	2
89	1	10	LEU	HD12	H	0.948	0.000	2
90	1	10	LEU	HD13	H	0.948	0.000	2
91	1	10	LEU	HD21	H	0.893	0.000	2
92	1	10	LEU	HD22	H	0.893	0.000	2
93	1	10	LEU	HD23	H	0.893	0.000	2
94	1	10	LEU	CA	C	57.729	0.000	1
95	1	10	LEU	CB	C	41.272	0.000	1
96	1	10	LEU	CG	C	26.784	0.000	1
97	1	10	LEU	CD1	C	23.689	0.000	1
98	1	10	LEU	CD2	C	24.032	0.000	1
99	1	10	LEU	N	N	119.288	0.000	1
100	1	11	CYS	H	H	7.888	0.000	1
101	1	11	CYS	HA	H	4.526	0.000	1
102	1	11	CYS	HB2	H	3.226	0.000	2
103	1	11	CYS	HB3	H	2.781	0.000	2
104	1	11	CYS	CB	C	34.783	0.000	1
105	1	11	CYS	N	N	117.228	0.000	1
106	1	12	ALA	H	H	8.390	0.000	1
107	1	12	ALA	HA	H	3.819	0.000	1
108	1	12	ALA	HB1	H	1.492	0.000	1
109	1	12	ALA	HB2	H	1.492	0.000	1
110	1	12	ALA	HB3	H	1.492	0.000	1
111	1	12	ALA	CA	C	55.408	0.000	1
112	1	12	ALA	CB	C	17.015	0.000	1
113	1	12	ALA	N	N	123.135	0.000	1
114	1	13	ARG	H	H	7.894	0.000	1
115	1	13	ARG	HA	H	4.104	0.000	1
116	1	13	ARG	HB2	H	1.980	0.000	2
117	1	13	ARG	HB3	H	1.980	0.000	2
118	1	13	ARG	HG2	H	1.790	0.000	2
119	1	13	ARG	HG3	H	1.680	0.000	2
120	1	13	ARG	HD2	H	3.226	0.000	2
121	1	13	ARG	HD3	H	3.226	0.000	2
122	1	13	ARG	HE	H	7.214	0.000	1
123	1	13	ARG	CA	C	58.677	0.000	1
124	1	13	ARG	CB	C	29.623	0.000	1
125	1	13	ARG	CG	C	26.928	0.000	1
126	1	13	ARG	CD	C	43.095	0.000	1
127	1	13	ARG	N	N	117.118	0.000	1
128	1	13	ARG	NE	N	84.493	0.000	1
129	1	14	ARG	H	H	8.173	0.000	1
130	1	14	ARG	HA	H	4.127	0.000	1
131	1	14	ARG	HB2	H	2.022	0.000	2
132	1	14	ARG	HB3	H	2.022	0.000	2
133	1	14	ARG	HG2	H	1.832	0.000	2
134	1	14	ARG	HG3	H	1.725	0.000	2
135	1	14	ARG	HD2	H	3.169	0.000	2
136	1	14	ARG	HD3	H	3.169	0.000	2
137	1	14	ARG	HE	H	7.204	0.000	1
138	1	14	ARG	CA	C	58.543	0.000	1
139	1	14	ARG	CB	C	29.625	0.000	1
140	1	14	ARG	CG	C	26.982	0.000	1
141	1	14	ARG	CD	C	43.095	0.000	1
142	1	14	ARG	N	N	120.321	0.000	1
143	1	14	ARG	NE	N	84.891	0.000	1
144	1	15	CYS	H	H	8.323	0.000	1
145	1	15	CYS	HA	H	4.395	0.000	1
146	1	15	CYS	HB2	H	3.060	0.000	2
147	1	15	CYS	HB3	H	3.060	0.000	2
148	1	15	CYS	CA	C	57.892	0.000	1
149	1	15	CYS	CB	C	39.060	0.000	1
150	1	15	CYS	N	N	116.564	0.000	1
151	1	16	GLN	H	H	7.641	0.000	1
152	1	16	GLN	HA	H	4.243	0.000	1
153	1	16	GLN	HB2	H	2.128	0.000	1
154	1	16	GLN	HB3	H	2.195	0.000	1
155	1	16	GLN	HG2	H	2.451	0.000	2
156	1	16	GLN	HG3	H	2.534	0.000	2
157	1	16	GLN	HE21	H	7.412	0.000	2
158	1	16	GLN	HE22	H	6.795	0.000	2
159	1	16	GLN	CA	C	56.408	0.000	1
160	1	16	GLN	CB	C	28.470	0.000	1
161	1	16	GLN	CG	C	33.411	0.000	1
162	1	16	GLN	N	N	118.959	0.000	1
163	1	16	GLN	NE2	N	111.304	0.000	1
164	1	17	GLN	H	H	7.895	0.000	1
165	1	17	GLN	HA	H	4.257	0.000	1
166	1	17	GLN	HB2	H	2.065	0.000	2
167	1	17	GLN	HB3	H	2.065	0.000	2
168	1	17	GLN	HG2	H	2.376	0.000	2
169	1	17	GLN	HG3	H	2.456	0.000	2
170	1	17	GLN	HE21	H	7.447	0.000	2
171	1	17	GLN	HE22	H	6.791	0.000	2
172	1	17	GLN	CA	C	55.930	0.000	1
173	1	17	GLN	CB	C	28.727	0.000	1
174	1	17	GLN	CG	C	33.438	0.000	1
175	1	17	GLN	N	N	119.438	0.000	1
176	1	17	GLN	NE2	N	111.650	0.000	1
177	1	18	HIS	H	H	8.318	0.000	1
178	1	18	HIS	HA	H	4.718	0.000	1
179	1	18	HIS	HB2	H	3.212	0.000	1
180	1	18	HIS	HB3	H	3.345	0.000	1
181	1	18	HIS	HD2	H	7.340	0.000	1
182	1	18	HIS	HE1	H	8.621	0.000	1
183	1	18	HIS	CB	C	28.623	0.000	1
184	1	18	HIS	N	N	119.243	0.000	1

Release date

2021-07-15

Citation

Apamin structure and pharmacology revisited
Kuzmenkov, A.I., Peigneur, S., Nasburg, J.A., Mineev, K.S., Nikolaev, M.V., Pinheiro-Junior, E.L., Arseniev, A.S., Wulff, H., Tytgat, J., Vassilevski, A.A.
Front. Pharmacol. (2022), 13, 977440-977440, PubMed 36188602 , DOI 10.3389/fphar.2022.977440 , Abstract

Related entities 1. Apamin, : 1 : 2 : 3 entities Detail

Experiments performed 5 experiments Detail