SARS-CoV-2 3D

Surface glycoprotein

UniProt ITasser SWISS Models alphafold D3Targets-2019-nCoV

Spike protein S1 (residue 14-685): attaches the virion to the cell membrane by interacting with host receptor, initiating the infection. Binding to human ACE2 and CLEC4M/DC-SIGNR receptors and internalization of the virus into the endosomes of the host cell induces conformational changes in the S glycoprotein. Proteolysis by cathepsin CTSL may unmask the fusion peptide of S2 and activate membranes fusion within endosomes.Spike protein S2 (residue 686-1273): mediates fusion of the virion and cellular membranes by acting as a class I viral fusion protein. Under the current model, the protein has at least three conformational states: pre-fusion native state, pre-hairpin intermediate state, and post-fusion hairpin state. During viral and target cell membrane fusion, the coiled coil regions (heptad repeats) assume a trimer-of-hairpins structure, positioning the fusion peptide in close proximity to the C-terminal region of the ectodomain. The formation of this structure appears to drive apposition and subsequent fusion of viral and target cell membranes.Spike protein S2' (residue 816-1273): acts as a viral fusion peptide which is unmasked following S2 cleavage occurring upon virus endocytosis.

Models/PDB

No model built for protein with good structural coverage represented in PDB

Models/PDB	Model Chains_ID	Selected Templates	Model-Quality (MolProbity)	PDB Coverage	Model Coverage	Sequence Length	Oligomer States	Oligomer Interfaces	Model information
S_closed_conformation Download Pdb file	A,B,C	6XR8; 2FXP; 3VOP_A; 2LCC_A;	1.47	85%	100%	1273	Homo 3-mer	S_close Download interfaces pdf	S_close Download model information txt
S_open_conformation Download Pdb file	A,B,C	6CRZ; 2FXP; 3VOP_A; 2LCC_A;	1.84	85%	100%	1273	Homo 3-mer	S_open Download interfaces pdf	S_open Download model information txt

Models/PDB

Model Chains_ID

Selected Templates

Model-Quality (MolProbity)

PDB Coverage

Model Coverage

Sequence Length

Oligomer States

Oligomer Interfaces

Model information

S_closed_conformation

Download Pdb file

A,B,C

6XR8; 2FXP; 3VOP_A; 2LCC_A;

1.47

85%

100%

1273

Homo 3-mer

S_close

Download interfaces pdf

S_close

Download model information txt

S_open_conformation

Download Pdb file

A,B,C

6CRZ; 2FXP; 3VOP_A; 2LCC_A;

1.84

85%

100%

1273

Homo 3-mer

S_open

Download interfaces pdf

S_open

Download model information txt

Binding Site Predictions

The fpocket calculation in this table only for structure present in the Model/PDB table above.

fpocket	pocket score	drug score	hydrophobicity score	polarity score
pocket58_S_close	-0.07	0.0015	10.8571	11
pocket21_S_close	-0.0052	0.0003	30.375	5
pocket69_S_close	-0.0831	0.0002	15.9167	7
pocket159_S_close	-0.2556	0.0024	26.2667	5
pocket176_S_close	-0.4221	0.0002	-5.3529	14
pocket51_S_close	-0.0637	0.0006	48.7143	3
pocket178_S_close	-0.4343	0.0002	8.5806	21
pocket20_S_close	-0.0014	0.0015	20.8889	5
pocket11_S_close	0.0269	0.0005	9	4
pocket14_S_close	0.0162	0.0008	6	5
pocket119_S_close	-0.1535	0.0002	-13.2857	6
pocket182_S_close	-0.4896	0.0116	19.8095	11
pocket180_S_close	-0.47	0.0015	18.5556	15
pocket161_S_close	-0.2669	0.0208	19.1667	7
pocket183_S_close	-0.5202	0.0049	18.6296	16
pocket76_S_close	-0.0936	0.0013	36.125	3
pocket128_S_close	-0.1662	0.0448	25.5385	7
pocket92_S_close	-0.1112	0.0026	27	7
pocket131_S_close	-0.1686	0.001	40.6364	4
pocket90_S_close	-0.1091	0.0004	28.7857	7
pocket71_S_close	-0.0855	0.0024	21.625	5
pocket148_S_close	-0.199	0.0002	9.1538	9
pocket125_S_close	-0.1622	0.0191	26.2778	6
pocket152_S_close	-0.2161	0.0003	15.4	10
pocket144_S_close	-0.193	0.0023	37.5	1
pocket157_S_close	-0.2462	0.0001	1.6364	9
pocket63_S_close	-0.0802	0.1219	-1.1667	5
pocket143_S_close	-0.19	0.0002	20.7273	3
pocket97_S_close	-0.1191	0.0044	12.3	7
pocket32_S_close	-0.0208	0.0029	17.5556	6
pocket12_S_close	0.0242	0.0016	77.75	0
pocket175_S_close	-0.4214	0.0175	47.4667	9
pocket156_S_close	-0.2356	0.0038	88.6667	1
pocket112_S_close	-0.1379	0.0012	-2.2	8
pocket189_S_close	-0.7146	0.0008	3.5455	15
pocket111_S_close	-0.1371	0.0001	25.3333	6
pocket103_S_close	-0.1257	0.0365	22	9
pocket113_S_close	-0.1391	0.0001	2.3333	9
pocket177_S_close	-0.4275	0.0001	1.85	13
pocket26_S_close	-0.0108	0.0004	-10.5	4
pocket126_S_close	-0.1626	0.0003	24	7
pocket115_S_close	-0.1422	0.0019	22.6667	8
pocket44_S_close	-0.0542	0.0107	20.2857	8
pocket193_S_close	-1.2098	0.0021	16.4231	37
pocket84_S_close	-0.1013	0.0003	30.375	5
pocket72_S_close	-0.0866	0.0006	50.2857	2
pocket87_S_close	-0.1059	0.0001	2.2	5
pocket102_S_close	-0.1249	0.0003	3	6
pocket40_S_close	-0.0394	0.0005	9.8571	5
pocket173_S_close	-0.3755	0.0447	21.7143	8
pocket171_S_close	-0.3424	0.002	9.2727	7
pocket185_S_close	-0.5675	0.0006	6	13
pocket142_S_close	-0.1895	0.0008	-1.0909	7
pocket137_S_close	-0.181	0.0002	7.6	3
pocket68_S_close	-0.0829	0.0174	20.1667	8
pocket188_S_close	-0.6726	0	14.9355	41
pocket166_S_close	-0.298	0.0067	15.35	13
pocket153_S_close	-0.2171	0.0098	19.1667	7
pocket31_S_close	-0.0188	0.0013	29.6667	3
pocket80_S_close	-0.0984	0.0065	28.5	8
pocket99_S_close	-0.1213	0.0017	40.6364	4
pocket5_S_close	0.0759	0.0004	2.3333	4
pocket172_S_close	-0.3629	0.9304	33	10
pocket139_S_close	-0.1834	0.0009	-4.2222	4
pocket35_S_close	-0.0325	0.0032	-12.5	5
pocket25_S_close	-0.009	0.0021	89	0
pocket29_S_close	-0.0158	0.0012	17.4444	5
pocket1_S_close	0.267	0.9869	50.069	9
pocket165_S_close	-0.2949	0.0008	-5.2727	8
pocket42_S_close	-0.0489	0.0007	54.25	1
pocket123_S_close	-0.1611	0.0002	16.8333	8
pocket27_S_close	-0.014	0.0003	-10.5	4
pocket163_S_close	-0.2714	0.0003	3	6
pocket164_S_close	-0.2776	0.0064	18.2083	15
pocket104_S_close	-0.1258	0.0003	22.3636	6
pocket120_S_close	-0.1535	0.0021	22.9231	7
pocket38_S_close	-0.035	0.0003	8	5
pocket64_S_close	-0.0803	0.005	89	0
pocket62_S_close	-0.0773	0.0005	27.5556	5
pocket136_S_close	-0.176	0.0001	4	3
pocket122_S_close	-0.1578	0.0013	28.5	3
pocket101_S_close	-0.1244	0.0705	73	2
pocket130_S_close	-0.1667	0.0315	25.7308	10
pocket65_S_close	-0.0803	0.0001	10.5714	6
pocket59_S_close	-0.0723	0.0011	63	1
pocket74_S_close	-0.0915	0.0003	34.2	4
pocket154_S_close	-0.221	0.0095	53.6875	6
pocket73_S_close	-0.0906	0.0011	21.625	5
pocket138_S_close	-0.1821	0.0076	24.8095	12
pocket3_S_close	0.1083	0.9926	50.069	9
pocket43_S_close	-0.0524	0.0005	6.0909	9
pocket141_S_close	-0.1894	0.0008	4	11
pocket187_S_close	-0.6685	0.0002	14.0417	32
pocket124_S_close	-0.1618	0.0003	3	6
pocket52_S_close	-0.0642	0.0011	15.7	6
pocket30_S_close	-0.0162	0.0007	17.4444	5
pocket82_S_close	-0.0998	0.0006	32.1667	5
pocket70_S_close	-0.0853	0.0002	10.8889	4
pocket135_S_close	-0.1748	0.0041	-9.4	4
pocket16_S_close	0.0133	0.0033	30.375	6
pocket121_S_close	-0.1554	0	2.3333	9
pocket85_S_close	-0.1015	0.0014	11.2857	3
pocket158_S_close	-0.2518	0.0307	13.375	7
pocket96_S_close	-0.1184	0.0002	19.4286	5
pocket83_S_close	-0.1002	0.0002	5.8	5
pocket109_S_close	-0.1322	0.0001	27.4286	3
pocket60_S_close	-0.0744	0.0054	34	8
pocket22_S_close	-0.0058	0.0002	46.1111	6
pocket110_S_close	-0.1346	0.0052	34.2222	5
pocket184_S_close	-0.5581	0.0008	4.8235	14
pocket15_S_close	0.0139	0.0003	28	2
pocket61_S_close	-0.0768	0.0003	30.375	5
pocket168_S_close	-0.3056	0.0052	19.7333	8
pocket169_S_close	-0.3256	0.0204	66.3333	3
pocket108_S_close	-0.1317	0.0011	27.4286	3
pocket133_S_close	-0.1723	0.0006	25.875	4
pocket174_S_close	-0.4076	0.0012	18.6296	16
pocket106_S_close	-0.1307	0.0016	70	0
pocket134_S_close	-0.1737	0.0079	24	8
pocket129_S_close	-0.1666	0.0001	4.4444	8
pocket132_S_close	-0.1702	0.001	53.4444	2
pocket45_S_close	-0.0556	0.0008	37.875	2
pocket17_S_close	0.0124	0.0008	6	5
pocket127_S_close	-0.1645	0.0053	50.375	2
pocket77_S_close	-0.0938	0.0017	37	1
pocket34_S_close	-0.028	0.0042	34	8
pocket39_S_close	-0.0366	0.0166	22.9231	13
pocket2_S_close	0.1714	0.9906	50.069	9
pocket114_S_close	-0.1392	0.0003	22.7692	8
pocket33_S_close	-0.0249	0.0002	-25.75	5
pocket170_S_close	-0.3397	0.0084	15.4737	12
pocket191_S_close	-0.881	0.0001	11.5806	19
pocket24_S_close	-0.0088	0.0003	46.1111	6
pocket107_S_close	-0.1316	0.0001	-12.0909	10
pocket79_S_close	-0.0978	0.0001	-12.5	8
pocket28_S_close	-0.0148	0.0001	23.1111	4
pocket41_S_close	-0.0482	0.0008	22.0909	5
pocket116_S_close	-0.1486	0.0117	28.5	11
pocket86_S_close	-0.1046	0.0038	64.3333	1
pocket105_S_close	-0.1261	0.0057	13.375	7
pocket98_S_close	-0.1204	0.027	53.2222	2
pocket192_S_close	-0.889	0.0006	10	16
pocket117_S_close	-0.1491	0.0001	24.2	7
pocket100_S_close	-0.1225	0.0006	29.1111	5
pocket23_S_close	-0.0079	0.0041	89	0
pocket6_S_close	0.071	0.0008	16.6364	5
pocket55_S_close	-0.0681	0.0006	11.2727	7
pocket54_S_close	-0.0679	0.0004	6.0909	9
pocket53_S_close	-0.0677	0.0011	51.5556	6
pocket89_S_close	-0.1083	0.013	22.9231	13
pocket47_S_close	-0.0608	0.0001	-6.4286	7
pocket48_S_close	-0.0615	0.0106	20.2857	8
pocket4_S_close	0.0941	0.0226	20.1667	8
pocket88_S_close	-0.1064	0.0003	35.3636	5
pocket145_S_close	-0.1944	0.0015	49.4	3
pocket46_S_close	-0.0604	0.0005	3	6
pocket147_S_close	-0.1978	0.0036	39.6923	5
pocket49_S_close	-0.0617	0.0004	37.4286	2
pocket56_S_close	-0.0687	0.0022	42.625	3
pocket167_S_close	-0.3038	0.3732	39.6667	13
pocket78_S_close	-0.0944	0.0006	9.8571	5
pocket146_S_close	-0.1946	0.0019	31.4286	5
pocket81_S_close	-0.0984	0.0075	23.125	13
pocket66_S_close	-0.0804	0.0001	17.8	6
pocket149_S_close	-0.2097	0.0014	12.6429	9
pocket10_S_close	0.0355	0.0006	-0.8	5
pocket91_S_close	-0.1102	0.0086	24	8
pocket94_S_close	-0.113	0.0038	21.7619	10
pocket179_S_close	-0.452	0.0084	18.6667	26
pocket13_S_close	0.0195	0.0006	54.3333	1
pocket93_S_close	-0.1127	0.0021	42.625	3
pocket37_S_close	-0.0336	0.0002	46.1111	6
pocket118_S_close	-0.1535	0.0002	35.3636	5
pocket18_S_close	0.0091	0.0006	9.8571	5
pocket36_S_close	-0.0331	0.0004	8	5
pocket186_S_close	-0.6514	0.0001	-18.6667	3
pocket57_S_close	-0.0689	0.0004	24.6667	6
pocket67_S_close	-0.0827	0.004	37.5	1
pocket140_S_close	-0.1876	0.0001	2.3333	9
pocket155_S_close	-0.2269	0.0062	32.75	5
pocket160_S_close	-0.26	0.0004	22.3636	6
pocket75_S_close	-0.0921	0.0054	29.9545	12
pocket19_S_close	-0.0002	0.0005	43.6667	2
pocket95_S_close	-0.1158	0.0002	15.5455	4
pocket9_S_close	0.036	0.0002	9	4
pocket50_S_close	-0.0634	0.0016	21.625	5
pocket8_S_close	0.0639	0.0014	3.3125	12
pocket162_S_close	-0.2688	0.037	21.7143	8
pocket7_S_close	0.0678	0.0015	65.5	1
pocket151_S_close	-0.2152	0.0938	57.5556	7
pocket150_S_close	-0.2116	0.0031	25.125	14
pocket181_S_close	-0.4785	0.0011	19.8056	18
pocket190_S_close	-0.7245	0.0014	9	20

UniProt Viewer

Other PDB Hits

ID	Method	Resolution Å	Chains	Links
7c8d	CRYO_EM	2.2	A, B	PDBe RCSB PDB
6zh9	X-RAY	3.13	HHH,LLL, EEE	PDBe RCSB PDB
6xf5	CRYO_EM	3.45	A, B, C;	PDBe RCSB PDB
6xf6	CRYO_EM	4	A, B, C;	PDBe RCSB PDB
6xcm	CRYO_EM	3.42	A,B,C,H,N,L,S,	PDBe RCSB PDB
6xm0	CRYO_EM	2.7	A,B,C,	PDBe RCSB PDB
6xlu	CRYO_EM	2.4	A,B,C,	PDBe RCSB PDB
6wpt	CRYO_EM	3.7	A,B,C,H,D,L,E,	PDBe RCSB PDB
6zoz	CRYO_EM	3.5	A,B,C,	PDBe RCSB PDB
6x6p	CRYO_EM	3.22	A,B,C,	PDBe RCSB PDB
6xcn	CRYO_EM	3.66	A,C,E,B,F,H,D,G,L,	PDBe RCSB PDB
6xm3	CRYO_EM	2.9	A,B,C,	PDBe RCSB PDB
6zox	CRYO_EM	3	A,B,C,	PDBe RCSB PDB
6zoy	CRYO_EM	3.1	A,B,C,E,F,H,L,	PDBe RCSB PDB
6zcz	CRYO_EM	2.65	E,F,H,L,	PDBe RCSB PDB
6wps	CRYO_EM	3.1	A,B,E,H,C,F,L,D,G,	PDBe RCSB PDB
6vxx	CRYO_EM	2.8	A,B,C,	PDBe RCSB PDB
6xm5	CRYO_EM	3.1	A,B,C,	PDBe RCSB PDB
7bz5	X-RAY	1.84	A,H,L,	PDBe RCSB PDB
6xm4	CRYO_EM	2.9	A,B,C,	PDBe RCSB PDB
6xey	CRYO_EM	3.25	A,B,C,F,H,J,G,K,L,	PDBe RCSB PDB
6zdh	CRYO_EM	3.7	A,B,C,H,D,G,L,F,I,	PDBe RCSB PDB
6m0j	X-RAY	2.45	A,E,	PDBe RCSB PDB
6yla	X-RAY	2.42	E,A,H,B,L,C,	PDBe RCSB PDB
6zge	CRYO_EM	2.6	A,B,C,	PDBe RCSB PDB
6zgg	CRYO_EM	3.8	A,B,C,	PDBe RCSB PDB
6xs6	CRYO_EM	3.7	A,B,C,E,H,L,	PDBe RCSB PDB
6ym0	X-RAY	4.36	E,H,L	PDBe RCSB PDB
6x29	CRYO_EM	2.7	A,B,C,	PDBe RCSB PDB
6xra	CRYO_EM	3	C,A,B,D,E,A,	PDBe RCSB PDB
7cah	CRYO_EM	3.9	A,D,E	PDBe RCSB PDB
6w41	X-RAY	3.08	H,L,C,	PDBe RCSB PDB
6lzg	X-RAY	2.5	A,B,	PDBe RCSB PDB
6xe1	CRYO_EM	2.75	H,L,E,	PDBe RCSB PDB
6zp2	CRYO_EM	3.1	A,B,C,	PDBe RCSB PDB
6xkl	CRYO_EM	3.21	A,B,C,E,A,D,L,C,G,	PDBe RCSB PDB
6zer	CRYO_EM	3.8	E, A, D,H, B, F,L, C, G	PDBe RCSB PDB
6xr8	CRYO_EM	2.9	A,B,C,	PDBe RCSB PDB
6yor	CRYO_EM	3.3	E,A,H,B,L,C,	PDBe RCSB PDB
6zp1	CRYO_EM	3.3	A,B,C,	PDBe RCSB PDB
6zp0	CRYO_EM	3	A,B,C,	PDBe RCSB PDB
6x2b	CRYO_EM	3.6	A,B,C,	PDBe RCSB PDB
6m17	CRYO_EM	2.9	A,C,B,D,E,F,	PDBe RCSB PDB
6zdg	CRYO_EM	4.7	E,A,D,H,B,F,L,C,G,	PDBe RCSB PDB
6zfo	CRYO_EM	4.4	E,A,H,B,L,C,	PDBe RCSB PDB
6lvn	X-RAY	2.47	A,B,C,D,	PDBe RCSB PDB
6vsb	CRYO_EM	3.46	A,B,C,	PDBe RCSB PDB
6zp5	CRYO_EM	3.1	A,B,C,	PDBe RCSB PDB
6x2c	CRYO_EM	3.2	A,B,C,	PDBe RCSB PDB
6x2a	CRYO_EM	3.3	A,B,C,	PDBe RCSB PDB
6zp7	CRYO_EM	3.3	A,B,C,	PDBe RCSB PDB
6zgh	CRYO_EM	6.8	A,B,C,	PDBe RCSB PDB
6zgi	CRYO_EM	2.9	A,B,C,	PDBe RCSB PDB
6xc2	CRYO_EM	3.11	A,Z,L,Y,H,X,	PDBe RCSB PDB
6z43	CRYO_EM	3.3	A,B,C,X,Y,Z,	PDBe RCSB PDB
6xc3	CRYO_EM	2.7	H,L,A,B,C,	PDBe RCSB PDB
6z97	CRYO_EM	3.4	A,B,C,A,B,C,H,I,J,L,M,N;	PDBe RCSB PDB
7c2l	CRYO_EM	3.1	A, B, C,H, I, J,L, M, N	PDBe RCSB PDB
6xc4	CRYO_EM	2.34	A,Z,H,X,L,Y,	PDBe RCSB PDB
7byr	CRYO_EM	3.84	A,B,C,H,L,	PDBe RCSB PDB
6xc7	CRYO_EM	2.88	A,H,L,C,D,	PDBe RCSB PDB
6zow	CRYO_EM	3	A,C,B,a,	PDBe RCSB PDB
7c2k	CRYO_EM	2.93	A,B,C,D,F,G	PDBe RCSB PDB
6m1v	X-RAY	1.5	A	PDBe RCSB PDB
7c01	X-RAY	2.88	A,H,L	PDBe RCSB PDB
6z2m	X-RAY	2.71	A,B,C,D,E,F,H,L	PDBe RCSB PDB
6yz5	X-RAY	1.8	E,F	PDBe RCSB PDB
6xdg	CRYO_EM	3.9	D,B,C,A	PDBe RCSB PDB
7c8v	X-RAY	2.15	A,B	PDBe RCSB PDB
7can	X-RAY	2.94	A,B	PDBe RCSB PDB
7c8w	X-RAY	2.77	A,B	PDBe RCSB PDB
6ZBP	X-RAY	1.85	EEE,FFF	PDBe RCSB PDB
6zhd	CRYO_EM	3.7	A,B,C	PDBe RCSB PDB
6yz7	X-RAY	3.3	A	PDBe RCSB PDB
6vw1	X-RAY	2.68	E	PDBe RCSB PDB
6lxt	X-RAY	2.9	A,B,C	PDBe RCSB PDB
7bwj	X-RAY	2.85	E	PDBe RCSB PDB
6x79	CRYO_EM	2.9	A,B,C	PDBe RCSB PDB
7jmo	X-RAY	2.36	A, H, L	PDBe RCSB PDB
7JJJ	CRYO_EM	5.5	A, B, C, D, E, F	PDBe RCSB PDB
7cn9	CRYO_EM	4.7	A, B, C	PDBe RCSB PDB
7jji	CRYO_EM	3.6	A, B, C	PDBe RCSB PDB
7jmp	X-RAY	1.71	A, H, L	PDBe RCSB PDB
7ch4	X-RAY	3.15	H, H, L, R;	PDBe RCSB PDB
7chb	X-RAY	2.4	H, H, L, R;	PDBe RCSB PDB
7chc	X-RAY	2.71	H, H, L, R, A, B;	PDBe RCSB PDB
7ch5	X-RAY	2.7	H, H, L, R;	PDBe RCSB PDB
7che	X-RAY	3.42	H, H, L, R, A, B;	PDBe RCSB PDB
7chf	X-RAY	2.67	H, H, L, R, A, B;	PDBe RCSB PDB
7a96	CRYO_EM	4.8	A, B, C, D;	PDBe RCSB PDB
7a97	CRYO_EM	4.4	A, B, C, D, E;	PDBe RCSB PDB
7a95	CRYO_EM	4.3	A, B, C, D;	PDBe RCSB PDB
7a94	CRYO_EM	3.9	D;	PDBe RCSB PDB
7a5r	CRYO_EM	3.7	H, I, H, I, L, M, A, B;	PDBe RCSB PDB
7a5s	CRYO_EM	3.9	H, I, H, I, L, M, A, B;	PDBe RCSB PDB
7a91	CRYO_EM	3.6	D; A	PDBe RCSB PDB
7a93	CRYO_EM	5.9	A, B, C;	PDBe RCSB PDB
7chh	CRYO_EM	3.49	A, B, C, A, B, C, D, G, J, E, H, K;	PDBe RCSB PDB
7jzn	CRYO_EM	3.1	A, B, C;	PDBe RCSB PDB
7jx3	X-RAY	2.65	B, A, D, C, L, H, R;	PDBe RCSB PDB
7jzm	CRYO_EM	3.5	A, B;	PDBe RCSB PDB
7jzl	CRYO_EM	2.7	A, C, B;	PDBe RCSB PDB
7jmw	X-RAY	2.89	A;	PDBe RCSB PDB
7k8x	CRYO_EM	3.9	A, B, C;	PDBe RCSB PDB
7k8y	CRYO_EM	4.4	B, D, E;	PDBe RCSB PDB
6xkq	X-RAY	2.55	A;	PDBe RCSB PDB
7k8z	CRYO_EM	3.5	A, B, C;	PDBe RCSB PDB
6xkp	X-RAY	2.72	A, B;	PDBe RCSB PDB
7k8m	X-RAY	3.2	A, B;	PDBe RCSB PDB
7k4n	CRYO_EM	3.3	A, B, E;	PDBe RCSB PDB
7cai	CRYO_EM	3.49	A, B, C;	PDBe RCSB PDB
7cak	CRYO_EM	3.58	A, B, C;	PDBe RCSB PDB
7a92	CRYO_EM	4.2	D, A;	PDBe RCSB PDB
7k43	CRYO_EM	2.6	A, B, E;	PDBe RCSB PDB
7k8s	CRYO_EM	3.4	A, B, C;	PDBe RCSB PDB
7k45	CRYO_EM	3.7	H, L, B;	PDBe RCSB PDB
7k8w	CRYO_EM	3.6	A, B, G;	PDBe RCSB PDB
7a98	CRYO_EM	5.4	A, B, C;	PDBe RCSB PDB
7k8v	CRYO_EM	3.8	A, B, C;	PDBe RCSB PDB
7k8t	CRYO_EM	3.4	A, B, C;	PDBe RCSB PDB
7k90	CRYO_EM	3.24	A, B, C;	PDBe RCSB PDB
7k8u	CRYO_EM	3.8	A, B, C;	PDBe RCSB PDB
6zb4	CRYO_EM	3.03	C, B, A;	PDBe RCSB PDB
7jv2	CRYO_EM	3.5	H, L, A;	PDBe RCSB PDB
6zb5	CRYO_EM	2.85	C, B, A;	PDBe RCSB PDB
7a29	CRYO_EM	2.94	A, B, C;	PDBe RCSB PDB
7jwb	CRYO_EM	6	A, B, C;	PDBe RCSB PDB
6zxn	CRYO_EM	2.93	A, B, C;	PDBe RCSB PDB
7jv4	CRYO_EM	3.4	A, B, C;	PDBe RCSB PDB
7jw0	CRYO_EM	4.3	A, B, E;	PDBe RCSB PDB
7jvc	CRYO_EM	3.3	A, B, E;	PDBe RCSB PDB
7jzu	X-RAY	3.1	A, B;	PDBe RCSB PDB
7jva	CRYO_EM	3.6	H, L, A;	PDBe RCSB PDB
7jv6	CRYO_EM	3	A, B, E;	PDBe RCSB PDB
7jjc	X-RAY	2.36	A, B, C, D;	PDBe RCSB PDB
7k9z	X-RAY	2.95	H, L, A, B, E;	PDBe RCSB PDB
7kdi	CRYO_EM	3.26	A, B, C;	PDBe RCSB PDB
7ke9	CRYO_EM	3.08	A, B, C;	PDBe RCSB PDB
7kdk	CRYO_EM	2.8	A, B, C;	PDBe RCSB PDB
7kdj	CRYO_EM	3.45	A, B, C;	PDBe RCSB PDB
7ke8	CRYO_EM	3.26	A, B, C;	PDBe RCSB PDB
7kdl	CRYO_EM	2.96	A, B, C;	PDBe RCSB PDB
7kec	CRYO_EM	3.84	A, B, C;	PDBe RCSB PDB
7kdg	CRYO_EM	3.01	A, B, C;	PDBe RCSB PDB
7keb	CRYO_EM	3.48	A, B, C;	PDBe RCSB PDB
7ke4	CRYO_EM	3.21	A, B, C;	PDBe RCSB PDB
7ke6	CRYO_EM	3.1	A, B, C;	PDBe RCSB PDB
7kea	CRYO_EM	3.33	A, B, C;	PDBe RCSB PDB
7ke7	CRYO_EM	3.32	A, B, C;	PDBe RCSB PDB
7ad1	CRYO_EM	2.92	A, B, C;	PDBe RCSB PDB
7a4n	CRYO_EM	2.75	A, B, C;	PDBe RCSB PDB
7kdh	CRYO_EM	3.33	A, B, C;	PDBe RCSB PDB
6vyb	CRYO_EM	3.2	A, B, C;	PDBe RCSB PDB
6zwv	CRYO_EM	3.5	A, B, C;	PDBe RCSB PDB

Predictions of Mutations

pdb_id	mutations	deepddg	maestro	mCSM_ppi	mCSM_Stability	imutant	provean
6vxx	G431C	-2.05	-0.13	-1.643	-0.184	Decrease	-1.639
6vxx	G431F	-2.394	-0.121	-1.07	0.081	Decrease	-1.639
6vxx	G431I	-2.775	-0.103	-0.926	1.355	Decrease	-1.741
6vxx	G431L	-3.334	-0.068	-0.926	1.355	Decrease	-1.741
6vxx	G431M	-2.641	-0.141	-1.172	0.854	Decrease	-1.639
6vxx	G431R	-3.379	-0.04	-1.649	-0.676	Decrease	-1.509
6vxx	G431V	-3.192	-0.045	-0.734	0.978	Decrease	-1.639
6vxx	G431W	-2.072	-0.1	-1.46	-0.822	Decrease	-1.509
6vxx	G431Y	-2.674	-0.104	-1.074	-0.05	Decrease	-1.639
6vxx	L303F	-1.065	-0.042	0.237	-1.037	Decrease	-0.375
6vxx	L303H	-2.634	-0.083	0.455	-0.954	Decrease	-0.742
6vxx	L303K	-2.619	-0.121	-0.224	-0.784	Decrease	-0.599
6vxx	L303R	-3.035	-0.207	-0.594	-0.317	Decrease	-0.634
6vxx	L303W	-1.549	-0.174	0.252	-1.054	Decrease	-0.571
6vxx	L303Y	-1.353	-0.147	0.165	-0.816	Decrease	-0.492
6vxx	L48Y	-2.426	-0.043	-0.543	-0.921	Decrease	-0.261
6vxx	N439R	-0.931	-0.115	-0.668	0.45	Increase	-0.619
6vxx	N439W	-1.146	-0.212	-0.702	-0.448	Increase	-0.99
6vxx	N439Y	-1.25	-0.034	-0.317	0.075	Increase	-0.892
6vxx	R509F	-0.789	-0.051	-1.157	-1.751	Decrease	0.01
6vxx	R509W	-0.917	-0.047	-1.552	-1.263	Decrease	-0.245
6vxx	R509Y	-1.711	-0.087	-1.488	-1.285	Decrease	0.157
6vxx	S555R	-2.662	-0.076	-0.958	-0.528	Increase	-0.008
6vxx	S555W	-1.361	-0.055	-0.296	-0.885	Increase	-0.231
6vxx	T236R	-0.824	-0.067	-0.61	-0.448	Decrease	-0.401
6vxx	T236W	-1.264	-0.044	-0.131	-0.854	Decrease	-0.496
6vxx	T430W	-0.456	-0.022	-0.491	-0.837	Decrease	-1.035
6vxx	T547F	-0.892	-0.027	0.08	-1.079	Decrease	-0.389
6vxx	T547R	-2.237	-0.031	-0.056	-0.089	Decrease	0.03
6vxx	T547W	-1.239	-0.057	0.126	-1.022	Decrease	-0.597
6vxx	T547Y	-1.879	-0.051	0.256	-0.758	Decrease	-0.325
6vxx	V143L	-0.923	-0.032	-0.01	-0.242	Decrease	-0.059
6vxx	V143R	-1.213	-0.034	-0.099	0.12	Decrease	-0.248
6vxx	V143W	-1.04	-0.154	0.865	-0.727	Decrease	-0.195
6vxx	V143Y	-1.195	-0.068	0.724	-0.436	Decrease	0.278
6vxx	V407R	-3.494	-0.098	-0.574	-0.995	Decrease	-0.724
6vxx	V407W	-1.839	-0.037	0.209	-1.279	Decrease	-0.93
6vxx	V47R	-2.371	-0.085	-0.941	-0.544	Decrease	-0.502
6vxx	V47Y	-1.528	-0.088	-0.433	-0.743	Decrease	-0.22
6vxx	V503E	-0.67	-0.039	0.78	-0.258	Decrease	0.239
6vxx	V503F	-0.387	-0.072	0.745	-0.591	Decrease	-0.223
6vxx	V503H	-0.965	-0.098	0.76	-0.015	Decrease	0.149
6vxx	V503K	-0.616	-0.09	0.391	-0.383	Decrease	0.385
6vxx	V503L	-0.434	-0.037	0.06	-0.242	Decrease	-0.054
6vxx	V503N	-0.388	-0.068	0.219	-0.181	Decrease	0.183
6vxx	V503P	-0.693	-0.067	0.004	-0.278	Decrease	0.016
6vxx	V503Q	-0.485	-0.064	0.471	-0.396	Decrease	0.335
6vxx	V503R	-0.521	-0.107	-0.011	0.131	Decrease	0.778
6vxx	V503S	-0.601	-0.028	0.273	-0.578	Decrease	0.201
6vxx	V503T	-0.997	-0.049	0.306	-0.571	Decrease	0.035
6vxx	V503W	-0.419	-0.226	0.849	-0.651	Decrease	0.222
6vxx	V503Y	-0.517	-0.146	0.725	-0.364	Decrease	-0.074

Virtual Screening ligands Docking

Docking Structure	pdb	Ligand Name	glide_gscore	MMGBSA_ΔG_Bind	docking_score
S-6VSB-FDA_1 Download Pdb file	6VSB	LANEROTIDE	-9.57	-23.11	-9.26
S-6VSB-FDA_2 Download Pdb file	6VSB	QUINUPRISTIN	-6.253	-16.18	-6.253
S-6VSB-FDA_3 Download Pdb file	6VSB	TEMSIROLIMUS	-5.559	-21.43	-5.559
S-6VSB-FDA_4 Download Pdb file	6VSB	DACTINOMYCIN	-5.662	20.22	-5.662
S-6VSB-FDA_5 Download Pdb file	6VSB	CYCLOSPORINE	-3.403	-14.22	-3.403

Protein-Protein Interactions

We have mapped SARS CoV-2 human Protein-Protein Interactions from A SARS-CoV-2 protein interaction map reveals targets for drug repurposing human drug target interacted with SARS CoV-2 are highlighted in black arrow.