BMRB: 34652

NMR structure of a peptide deriving from SARS-CoV-2 Lineage B.1.1.7 S RBD 482-506 fragment in HFIP/H2O

Authors

Santoro, A., Buonocore, M., Grimaldi, M., D'Ursi, A.

Assembly

Spike glycoprotein

Entity

1. Spike glycoprotein (polymer), 25 monomers, 2822.065 Da Detail

GVEGFNCYFP LQSYGFQPTY GVGYQ

Formula weight

2822.065 Da

Source organism

Severe acute respiratory syndrome coronavirus 2

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 144, ¹³C: 52 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	GLY	HA2	H	3.821	0.013
2	1	1	GLY	HA3	H	3.821	0.013
3	1	1	GLY	CA	C	41.873	0.000
4	1	2	VAL	H	H	8.060	0.003
5	1	2	VAL	HA	H	4.024	0.006
6	1	2	VAL	HB	H	1.980	0.010
7	1	2	VAL	HG21	H	0.815	0.015
8	1	2	VAL	HG22	H	0.815	0.015
9	1	2	VAL	HG23	H	0.815	0.015
10	1	2	VAL	CA	C	61.396	0.000
11	1	2	VAL	CB	C	30.827	0.000
12	1	2	VAL	CG2	C	18.775	0.000
13	1	3	GLU	H	H	8.069	0.006
14	1	3	GLU	HA	H	4.307	0.012
15	1	3	GLU	HB2	H	2.012	0.009
16	1	3	GLU	HB3	H	1.889	0.008
17	1	3	GLU	HG2	H	2.357	0.010
18	1	3	GLU	HG3	H	2.357	0.010
19	1	3	GLU	CA	C	54.457	0.000
20	1	3	GLU	CB	C	27.353	0.032
21	1	3	GLU	CG	C	30.859	0.000
22	1	4	GLY	H	H	7.929	0.004
23	1	4	GLY	HA2	H	3.776	0.002
24	1	4	GLY	HA3	H	3.776	0.002
25	1	4	GLY	CA	C	43.575	0.000
26	1	5	PHE	H	H	7.609	0.002
27	1	5	PHE	HA	H	4.446	0.007
28	1	5	PHE	HB2	H	2.982	0.013
29	1	5	PHE	HB3	H	2.982	0.013
30	1	5	PHE	HD1	H	7.078	0.000
31	1	5	PHE	HD2	H	7.078	0.000
32	1	5	PHE	HE1	H	7.165	0.000
33	1	5	PHE	HE2	H	7.165	0.000
34	1	5	PHE	CA	C	56.549	0.000
35	1	5	PHE	CB	C	37.256	0.000
36	1	6	ASN	H	H	7.892	0.006
37	1	6	ASN	HA	H	4.499	0.003
38	1	6	ASN	HB2	H	2.599	0.012
39	1	6	ASN	HB3	H	2.599	0.012
40	1	6	ASN	CA	C	51.789	0.000
41	1	6	ASN	CB	C	37.004	0.000
42	1	7	CYS	H	H	7.632	0.008
43	1	7	CYS	HA	H	4.268	0.010
44	1	7	CYS	HB2	H	2.718	0.011
45	1	7	CYS	HB3	H	2.618	0.005
46	1	7	CYS	CA	C	57.000	0.000
47	1	7	CYS	CB	C	26.024	0.025
48	1	8	TYR	H	H	7.705	0.011
49	1	8	TYR	HA	H	4.487	0.010
50	1	8	TYR	HB2	H	2.901	0.028
51	1	8	TYR	HB3	H	2.781	0.014
52	1	8	TYR	HD1	H	6.688	0.004
53	1	8	TYR	HD2	H	6.688	0.004
54	1	8	TYR	HE1	H	6.938	0.008
55	1	8	TYR	HE2	H	6.938	0.008
56	1	8	TYR	CA	C	56.422	0.000
57	1	8	TYR	CB	C	37.122	0.071
58	1	9	PHE	H	H	7.971	0.004
59	1	9	PHE	HA	H	4.563	0.004
60	1	9	PHE	HB2	H	2.654	0.005
61	1	9	PHE	HB3	H	2.654	0.005
62	1	9	PHE	CB	C	36.944	0.000
63	1	10	PRO	HA	H	4.195	0.008
64	1	10	PRO	HB2	H	2.167	0.009
65	1	10	PRO	HB3	H	1.739	0.019
66	1	10	PRO	HG2	H	1.820	0.019
67	1	10	PRO	HG3	H	1.820	0.019
68	1	10	PRO	HD2	H	3.548	0.009
69	1	10	PRO	HD3	H	3.183	0.007
70	1	10	PRO	CA	C	63.018	0.000
71	1	10	PRO	CB	C	29.803	0.027
72	1	10	PRO	CG	C	25.529	0.000
73	1	10	PRO	CD	C	48.860	0.000
74	1	11	LEU	H	H	6.779	0.005
75	1	11	LEU	HA	H	4.107	0.007
76	1	11	LEU	HB2	H	1.511	0.011
77	1	11	LEU	HB3	H	1.511	0.011
78	1	11	LEU	HD11	H	0.803	0.010
79	1	11	LEU	HD12	H	0.803	0.010
80	1	11	LEU	HD13	H	0.803	0.010
81	1	11	LEU	HD21	H	0.729	0.009
82	1	11	LEU	HD22	H	0.729	0.009
83	1	11	LEU	HD23	H	0.729	0.009
84	1	11	LEU	CA	C	54.882	0.000
85	1	11	LEU	CB	C	40.226	0.000
86	1	11	LEU	CD1	C	22.311	0.000
87	1	11	LEU	CD2	C	20.803	0.000
88	1	12	GLN	H	H	7.932	0.005
89	1	12	GLN	HA	H	4.117	0.012
90	1	12	GLN	HB2	H	2.006	0.010
91	1	12	GLN	HB3	H	2.006	0.010
92	1	12	GLN	HG2	H	2.261	0.006
93	1	12	GLN	HG3	H	2.261	0.006
94	1	12	GLN	CA	C	55.628	0.000
95	1	12	GLN	CB	C	27.221	0.000
96	1	12	GLN	CG	C	32.268	0.000
97	1	13	SER	H	H	7.781	0.014
98	1	13	SER	HA	H	4.208	0.019
99	1	13	SER	HB2	H	3.753	0.004
100	1	13	SER	HB3	H	3.635	0.009
101	1	13	SER	CA	C	57.583	0.000
102	1	13	SER	CB	C	62.147	0.023
103	1	14	TYR	H	H	7.618	0.006
104	1	14	TYR	HA	H	4.343	0.011
105	1	14	TYR	HB2	H	2.939	0.008
106	1	14	TYR	HB3	H	2.939	0.008
107	1	14	TYR	HD1	H	6.697	0.000
108	1	14	TYR	HD2	H	6.697	0.000
109	1	14	TYR	HE1	H	6.945	0.000
110	1	14	TYR	HE2	H	6.945	0.000
111	1	14	TYR	CB	C	37.281	0.000
112	1	15	GLY	H	H	7.749	0.007
113	1	15	GLY	HA2	H	3.704	0.019
114	1	15	GLY	HA3	H	3.704	0.019
115	1	15	GLY	CA	C	41.732	0.000
116	1	16	PHE	H	H	7.477	0.007
117	1	16	PHE	HA	H	4.410	0.004
118	1	16	PHE	HB2	H	2.949	0.006
119	1	16	PHE	HB3	H	2.949	0.006
120	1	16	PHE	HD1	H	7.073	0.000
121	1	16	PHE	HD2	H	7.073	0.000
122	1	16	PHE	HE1	H	7.167	0.000
123	1	16	PHE	HE2	H	7.167	0.000
124	1	16	PHE	CB	C	37.832	0.000
125	1	17	GLN	H	H	7.446	0.007
126	1	17	GLN	HA	H	4.443	0.007
127	1	17	GLN	HB2	H	1.914	0.028
128	1	17	GLN	HB3	H	1.718	0.007
129	1	17	GLN	HG2	H	2.177	0.007
130	1	17	GLN	HG3	H	2.177	0.007
131	1	17	GLN	CB	C	27.831	0.064
132	1	17	GLN	CG	C	31.663	0.000
133	1	18	PRO	HA	H	4.213	0.005
134	1	18	PRO	HB2	H	2.104	0.027
135	1	18	PRO	HB3	H	1.777	0.006
136	1	18	PRO	HG2	H	1.869	0.007
137	1	18	PRO	HG3	H	1.869	0.007
138	1	18	PRO	HD2	H	3.458	0.007
139	1	18	PRO	HD3	H	3.458	0.007
140	1	18	PRO	CA	C	62.304	0.000
141	1	18	PRO	CB	C	29.846	0.005
142	1	18	PRO	CG	C	25.417	0.000
143	1	18	PRO	CD	C	48.786	0.000
144	1	19	THR	H	H	7.378	0.003
145	1	19	THR	HA	H	4.103	0.004
146	1	19	THR	HB	H	4.104	0.008
147	1	19	THR	HG21	H	1.027	0.006
148	1	19	THR	HG22	H	1.027	0.006
149	1	19	THR	HG23	H	1.027	0.006
150	1	19	THR	CA	C	60.236	0.000
151	1	19	THR	CB	C	68.095	0.000
152	1	19	THR	CG2	C	19.275	0.000
153	1	20	TYR	H	H	7.575	0.006
154	1	20	TYR	HA	H	4.364	0.006
155	1	20	TYR	HB2	H	2.957	0.014
156	1	20	TYR	HB3	H	2.867	0.011
157	1	20	TYR	HD1	H	6.701	0.004
158	1	20	TYR	HD2	H	6.701	0.004
159	1	20	TYR	HE1	H	6.941	0.002
160	1	20	TYR	HE2	H	6.941	0.002
161	1	20	TYR	CB	C	37.006	0.010
162	1	21	GLY	H	H	7.748	0.015
163	1	21	GLY	HA2	H	3.839	0.024
164	1	21	GLY	HA3	H	3.839	0.024
165	1	21	GLY	CA	C	43.560	0.000
166	1	22	VAL	H	H	7.436	0.005
167	1	22	VAL	HA	H	3.942	0.009
168	1	22	VAL	HB	H	1.976	0.008
169	1	22	VAL	HG21	H	0.818	0.013
170	1	22	VAL	HG22	H	0.818	0.013
171	1	22	VAL	HG23	H	0.818	0.013
172	1	22	VAL	CA	C	61.553	0.000
173	1	22	VAL	CB	C	31.075	0.000
174	1	22	VAL	CG2	C	18.419	0.000
175	1	23	GLY	H	H	7.916	0.008
176	1	23	GLY	HA2	H	3.876	0.004
177	1	23	GLY	HA3	H	3.676	0.006
178	1	23	GLY	CA	C	43.597	0.043
179	1	24	TYR	H	H	7.493	0.005
180	1	24	TYR	HA	H	4.439	0.009
181	1	24	TYR	HB2	H	2.881	0.011
182	1	24	TYR	HB3	H	2.881	0.011
183	1	24	TYR	HD1	H	6.691	0.000
184	1	24	TYR	HD2	H	6.691	0.000
185	1	24	TYR	HE1	H	6.946	0.000
186	1	24	TYR	HE2	H	6.946	0.000
187	1	24	TYR	CB	C	37.386	0.000
188	1	25	GLN	H	H	7.709	0.007
189	1	25	GLN	HA	H	4.237	0.005
190	1	25	GLN	HB2	H	2.017	0.014
191	1	25	GLN	HB3	H	1.851	0.008
192	1	25	GLN	HG2	H	2.173	0.010
193	1	25	GLN	HG3	H	2.173	0.010
194	1	25	GLN	CA	C	53.303	0.000
195	1	25	GLN	CB	C	27.632	0.008
196	1	25	GLN	CG	C	32.019	0.000

Release date

2021-08-17

Citation

Structural analysis of a simplified model reproducing SARS-CoV-2 S RBD/ACE2 binding site
Buonocore, M., Santoro, A., Grimaldi, M., Covelli, V., Firoznezhad, M., Rodriquez, M., Santin, M., D'Ursi, A.M.
Heliyon (2022), 8, e11568-e11568, PubMed 36406731 , DOI 10.1016/j.heliyon.2022.e11568 , Abstract

Related entities 1. Spike glycoprotein, : 1 : 50 : 49 : 1 entities Detail

Experiments performed 3 experiments Detail