BMRB: 34650

NMR structure of human ACE2 21-42 fragment in HFIP/water 50/50 v/v

Authors

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

Assembly

Processed angiotensin-converting enzyme 2

Entity

1. Processed angiotensin-converting enzyme 2 (polymer, Thiol state: not present), 22 monomers, 2715.915 Da Detail

IEEQAKTFLD KFNHEAEDLF YQ

Formula weight

2715.915 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 147, ¹³C: 55 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	ILE	H	H	8.476	0.004
2	1	1	ILE	HA	H	4.595	0.024
3	1	1	ILE	HB	H	1.907	0.000
4	1	1	ILE	HG21	H	0.965	0.004
5	1	1	ILE	HG22	H	0.965	0.004
6	1	1	ILE	HG23	H	0.965	0.004
7	1	1	ILE	HD11	H	0.883	0.000
8	1	1	ILE	HD12	H	0.883	0.000
9	1	1	ILE	HD13	H	0.883	0.000
10	1	1	ILE	CG2	C	13.546	0.000
11	1	1	ILE	CD1	C	9.779	0.000
12	1	2	GLU	H	H	8.825	0.007
13	1	2	GLU	HA	H	4.046	0.007
14	1	2	GLU	HB2	H	2.038	0.014
15	1	2	GLU	HB3	H	2.038	0.014
16	1	2	GLU	HG2	H	2.428	0.009
17	1	2	GLU	HG3	H	2.428	0.009
18	1	2	GLU	CA	C	56.160	0.000
19	1	2	GLU	CB	C	28.073	0.000
20	1	2	GLU	CG	C	30.824	0.000
21	1	3	GLU	H	H	7.637	0.008
22	1	3	GLU	HA	H	4.163	0.012
23	1	3	GLU	HB2	H	2.080	0.033
24	1	3	GLU	HB3	H	2.080	0.033
25	1	3	GLU	CA	C	57.283	0.000
26	1	3	GLU	CB	C	28.042	0.000
27	1	4	GLN	H	H	8.727	0.007
28	1	4	GLN	HA	H	4.254	0.009
29	1	4	GLN	HB2	H	2.147	0.015
30	1	4	GLN	HB3	H	1.994	0.013
31	1	4	GLN	HG2	H	2.359	0.013
32	1	4	GLN	HG3	H	2.359	0.013
33	1	4	GLN	CA	C	54.093	0.000
34	1	4	GLN	CB	C	26.495	0.029
35	1	4	GLN	CG	C	30.922	0.000
36	1	5	ALA	H	H	8.135	0.004
37	1	5	ALA	HA	H	4.169	0.007
38	1	5	ALA	HB1	H	1.410	0.009
39	1	5	ALA	HB2	H	1.410	0.009
40	1	5	ALA	HB3	H	1.410	0.009
41	1	5	ALA	CA	C	51.682	0.000
42	1	5	ALA	CB	C	15.575	0.000
43	1	6	LYS	H	H	7.844	0.014
44	1	6	LYS	HA	H	4.064	0.013
45	1	6	LYS	HB2	H	1.813	0.017
46	1	6	LYS	HB3	H	1.813	0.017
47	1	6	LYS	HG2	H	1.432	0.013
48	1	6	LYS	HG3	H	1.432	0.013
49	1	6	LYS	HD2	H	1.661	0.008
50	1	6	LYS	HD3	H	1.661	0.008
51	1	6	LYS	HE2	H	2.945	0.004
52	1	6	LYS	HE3	H	2.945	0.004
53	1	6	LYS	CA	C	56.238	0.000
54	1	6	LYS	CB	C	29.868	0.000
55	1	6	LYS	CG	C	22.297	0.000
56	1	6	LYS	CD	C	26.409	0.000
57	1	6	LYS	CE	C	39.534	0.000
58	1	7	THR	H	H	7.637	0.022
59	1	7	THR	HA	H	4.089	0.018
60	1	7	THR	HG21	H	1.166	0.000
61	1	7	THR	HG22	H	1.166	0.000
62	1	7	THR	HG23	H	1.166	0.000
63	1	7	THR	CA	C	61.938	0.000
64	1	7	THR	CG2	C	18.631	0.000
65	1	8	PHE	H	H	7.585	0.006
66	1	8	PHE	HA	H	4.232	0.005
67	1	8	PHE	HB2	H	3.097	0.007
68	1	8	PHE	HB3	H	3.097	0.007
69	1	8	PHE	HD1	H	7.093	0.003
70	1	8	PHE	HD2	H	7.093	0.003
71	1	8	PHE	HE1	H	7.171	0.017
72	1	8	PHE	HE2	H	7.171	0.017
73	1	8	PHE	CA	C	57.766	0.000
74	1	8	PHE	CB	C	36.158	0.000
75	1	9	LEU	H	H	7.991	0.004
76	1	9	LEU	HA	H	4.043	0.006
77	1	9	LEU	HB2	H	1.694	0.081
78	1	9	LEU	HB3	H	1.694	0.081
79	1	9	LEU	HG	H	1.569	0.058
80	1	9	LEU	HD11	H	0.857	0.000
81	1	9	LEU	HD12	H	0.857	0.000
82	1	9	LEU	HD13	H	0.857	0.000
83	1	9	LEU	HD21	H	0.848	0.000
84	1	9	LEU	HD22	H	0.848	0.000
85	1	9	LEU	HD23	H	0.848	0.000
86	1	9	LEU	CA	C	54.677	0.000
87	1	9	LEU	CB	C	39.339	0.000
88	1	9	LEU	CG	C	24.450	0.000
89	1	9	LEU	CD1	C	21.356	0.000
90	1	9	LEU	CD2	C	19.679	0.000
91	1	10	ASP	H	H	8.233	0.010
92	1	10	ASP	HA	H	4.462	0.008
93	1	10	ASP	HB2	H	2.915	0.005
94	1	10	ASP	HB3	H	2.776	0.013
95	1	10	ASP	CB	C	36.358	0.018
96	1	11	LYS	H	H	7.781	0.006
97	1	11	LYS	HA	H	4.020	0.007
98	1	11	LYS	HB2	H	1.805	0.020
99	1	11	LYS	HB3	H	1.805	0.020
100	1	11	LYS	HG2	H	1.291	0.009
101	1	11	LYS	HG3	H	1.291	0.009
102	1	11	LYS	HD2	H	1.562	0.013
103	1	11	LYS	HD3	H	1.562	0.013
104	1	11	LYS	HE2	H	2.873	0.010
105	1	11	LYS	HE3	H	2.873	0.010
106	1	11	LYS	CA	C	56.589	0.000
107	1	11	LYS	CB	C	29.500	0.000
108	1	11	LYS	CG	C	22.123	0.000
109	1	11	LYS	CD	C	26.232	0.000
110	1	11	LYS	CE	C	39.508	0.000
111	1	12	PHE	H	H	8.299	0.003
112	1	12	PHE	HA	H	4.213	0.014
113	1	12	PHE	HB2	H	3.038	0.014
114	1	12	PHE	HB3	H	2.846	0.011
115	1	12	PHE	HE1	H	7.185	0.001
116	1	12	PHE	HE2	H	7.185	0.001
117	1	12	PHE	CA	C	58.087	0.000
118	1	12	PHE	CB	C	36.468	0.018
119	1	13	ASN	H	H	8.432	0.005
120	1	13	ASN	HA	H	4.412	0.007
121	1	13	ASN	HB2	H	2.863	0.009
122	1	13	ASN	HB3	H	2.746	0.006
123	1	13	ASN	CB	C	35.976	0.000
124	1	14	HIS	H	H	8.000	0.013
125	1	14	HIS	HA	H	4.344	0.005
126	1	14	HIS	HB2	H	3.292	0.007
127	1	14	HIS	HB3	H	3.240	0.006
128	1	14	HIS	HD1	H	7.128	0.000
129	1	14	HIS	CB	C	25.384	0.011
130	1	15	GLU	H	H	8.153	0.005
131	1	15	GLU	HA	H	4.104	0.008
132	1	15	GLU	HB2	H	2.058	0.019
133	1	15	GLU	HB3	H	2.058	0.019
134	1	15	GLU	HG2	H	2.429	0.003
135	1	15	GLU	HG3	H	2.429	0.003
136	1	15	GLU	CA	C	55.358	0.000
137	1	15	GLU	CB	C	25.353	0.000
138	1	15	GLU	CG	C	30.150	0.000
139	1	16	ALA	H	H	8.135	0.003
140	1	16	ALA	HA	H	3.936	0.006
141	1	16	ALA	HB1	H	1.257	0.009
142	1	16	ALA	HB2	H	1.257	0.009
143	1	16	ALA	HB3	H	1.257	0.009
144	1	16	ALA	CA	C	52.017	0.000
145	1	16	ALA	CB	C	14.936	0.000
146	1	17	GLU	H	H	7.803	0.005
147	1	17	GLU	HA	H	4.037	0.004
148	1	17	GLU	HB2	H	2.082	0.007
149	1	17	GLU	HB3	H	2.082	0.007
150	1	17	GLU	HG2	H	2.507	0.029
151	1	17	GLU	HG3	H	2.507	0.029
152	1	17	GLU	CA	C	55.422	0.000
153	1	17	GLU	CB	C	25.277	0.000
154	1	17	GLU	CG	C	30.347	0.000
155	1	18	ASP	H	H	7.826	0.004
156	1	18	ASP	HA	H	4.503	0.007
157	1	18	ASP	HB2	H	2.860	0.011
158	1	18	ASP	HB3	H	2.860	0.011
159	1	18	ASP	CB	C	35.213	0.000
160	1	19	LEU	H	H	7.774	0.011
161	1	19	LEU	HA	H	4.062	0.009
162	1	19	LEU	HB2	H	1.451	0.091
163	1	19	LEU	HB3	H	1.451	0.091
164	1	19	LEU	HG	H	1.277	0.088
165	1	19	LEU	HD11	H	0.757	0.004
166	1	19	LEU	HD12	H	0.757	0.004
167	1	19	LEU	HD13	H	0.757	0.004
168	1	19	LEU	HD21	H	0.692	0.004
169	1	19	LEU	HD22	H	0.692	0.004
170	1	19	LEU	HD23	H	0.692	0.004
171	1	19	LEU	CA	C	54.284	0.000
172	1	19	LEU	CB	C	39.448	0.000
173	1	19	LEU	CG	C	24.116	0.000
174	1	19	LEU	CD1	C	21.244	0.000
175	1	19	LEU	CD2	C	19.859	0.000
176	1	20	PHE	H	H	7.724	0.009
177	1	20	PHE	HA	H	4.384	0.005
178	1	20	PHE	HB2	H	2.983	0.019
179	1	20	PHE	HB3	H	2.863	0.019
180	1	20	PHE	HD1	H	6.973	0.000
181	1	20	PHE	HD2	H	6.973	0.000
182	1	20	PHE	HE1	H	7.133	0.000
183	1	20	PHE	HE2	H	7.133	0.000
184	1	20	PHE	CB	C	36.049	0.000
185	1	21	TYR	H	H	7.641	0.005
186	1	21	TYR	HA	H	4.485	0.008
187	1	21	TYR	HB2	H	3.096	0.007
188	1	21	TYR	HB3	H	2.956	0.008
189	1	21	TYR	HD1	H	7.219	0.000
190	1	21	TYR	HD2	H	7.219	0.000
191	1	21	TYR	HE1	H	6.989	0.000
192	1	21	TYR	HE2	H	6.989	0.000
193	1	21	TYR	CB	C	36.322	0.018
194	1	22	GLN	H	H	7.627	0.007
195	1	22	GLN	HA	H	4.266	0.003
196	1	22	GLN	HB2	H	1.988	0.015
197	1	22	GLN	HB3	H	1.988	0.015
198	1	22	GLN	HG2	H	2.296	0.010
199	1	22	GLN	HG3	H	2.296	0.010
200	1	22	GLN	CA	C	52.492	0.000
201	1	22	GLN	CB	C	26.705	0.000
202	1	22	GLN	CG	C	30.987	0.000

Release date

2021-08-29

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. Processed angiotensin-converting enzyme 2, : 1 : 102 : 9 entities Detail

Interaction partners 1. Processed angiotensin-converting enzyme 2, : 3 interactors Detail

Experiments performed 3 experiments Detail