D3Targets-2019-nCoV

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CoViProteins

2019-nCoV

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Job Title:K

Job File:nelf.sdf

File Link:download

Note:
The 'pml' files in the result should be opened inPyMOL2.

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source
1	RAC-alpha serine/threonine-protein kinase		-10.86	P31749	Pocket1	human	PDB
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
3	Papain-like proteinase	Trimer	-10.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-10.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
5	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.21	P53779	Pocket1	human	PDB
6	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.92	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
7	RNA-dependent RNA polymerase	+RNA & +Mg	-9.83	QHD43415.1	Pocket6	SARS-CoV-2	PDB
8	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.76	/	Pocket1	human	PDB
9	3C-like proteinase	Dimer	-9.73	QHD43415.1	Pocket2	SARS-CoV-2	PDB
10	ADP ribose phosphatase	Dimer	-9.71	QHD43415.1	Pocket2	SARS-CoV-2	PDB
11	Nucleocapsid phosphoprotein	N terminal	-9.69	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
12	Envelope protein	Pentamer	-9.65	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
13	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.61	O76074	Pocket1	human	PDB
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
15	Complement Component 5	Monomer	-9.44	P01031	Pocket1	human	PDB
16	Glycogen synthase kinase-3 beta		-9.44	P49841	Pocket1	human	PDB
17	Spike protein	Open	-9.41	QHD43416.1	Pocket2	SARS-CoV-2	PDB
18	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.4	P78536	Pocket1	human
19	Spike protein	Closed	-9.39	QHD43416.1	Pocket1	SARS-CoV-2	PDB
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
21	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.33	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
22	Transmembrane protease serine 2		-9.31	O15393	Pocket1	human	Robetta
23	Non-structural protein 4		-9.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.25	P45983	Pocket1	human	Swiss-model
25	Uridylate-specific endoribonuclease	Dimer	-9.23	QHD43415.1	Pocket2	SARS-CoV-2	PDB
26	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.21	P45984	Pocket1	human	Swiss-model
27	Complement Component 5	Dimer	-9.19	P01031	Pocket1	human	PDB
28	Disintegrin and metalloproteinase domain-containing protein 17		-9.19	P78536	Pocket1	human	Swiss-model
29	Uridylate-specific endoribonuclease	Monomer	-9.12	QHD43415.1	Pocket1	SARS-CoV-2	PDB
30	RNA-dependent RNA polymerase		-9.11	QHD43415.1	Pocket2	SARS-CoV-2	PDB
31	Caveolin-2		-9.1	P51636	Pocket1	human	Robetta
32	ORF1ab 5325-5925 Helicase	Dimer	-9.05	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
33	ADP ribose phosphatase	Monomer	-9.02	QHD43415.1	Pocket1	SARS-CoV-2	PDB
34	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.99	QHD43423.2	Pocket2	SARS-CoV-2	PDB
35	Complement Component 3		-8.95	P01024	Pocket1	human	PDB
36	Tyrosine-protein kinase ABL2		-8.89	P42684	Pocket1	human	PDB
37	RAC-beta serine/threonine-protein kinase		-8.86	P31751	Pocket1	human	PDB
38	Angiotensin converting enzyme 2		-8.81	P59594	Pocket1	human	PDB
39	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	Non-structural protein 2		-8.74	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
41	Dihydroorotate dehydrogenase		-8.72	Q02127	Pocket2	human	PDB
42	3C-like proteinase	MD	-8.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
43	Heterogeneous nuclear ribonucleoprotein A1		-8.69	P09651	Pocket1	human	PDB
44	AP2-associated protein kinase 1		-8.68	Q2M2I8	Pocket1	human	PDB
45	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.63	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
46	Spike protein	Closed	-8.63	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
47	Eukaryotic initiation factor 4A-I		-8.62	P60842	Pocket1	human	PDB
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
49	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
50	Spike protein S2 subunit		-8.39	/	Pocket1	SARS-CoV-2	PDB
51	Furin		-8.37	P09958	Pocket1	human	PDB
52	Nucleocapsid phosphoprotein	C terminal	-8.36	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
53	Cyclophilin A		-8.35	P62937	Pocket1	human	PDB
54	Non-structural protein 6		-8.26	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
55	3C-like proteinase	Monomer	-8.24	QHD43415.1	Pocket1	SARS-CoV-2	PDB
56	Non-structural protein 9	Dimer	-8.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB
57	Spike protein	Open	-7.98	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
58	Cathepsin L		-7.93	P07711	Pocket2	human	PDB
59	Calnexin		-7.93	P27824	Pocket4	human	Swiss-model
60	Calnexin	+Ca	-7.88	P27823	Pocket4	human
61	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	3C-like proteinase	MD	-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
64	3C-like proteinase	MD	-7.65	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
65	3C-like proteinase	MD	-7.61	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
66	C type lectin domain family 4 member M		-7.53	Q9H2X3	Pocket1	human	PDB
67	Spike protein-heptad repeat 1		-7.45	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.33	QHD43423.2	Pocket1	SARS-CoV-2	PDB
70	RAC-gamma serine/threonine-protein kinase		-7.3	Q9Y243	Pocket1	human	PDB
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	Papain-like protease	Monomer	-7.15	QHD43415.1	Pocket7	SARS-CoV-2	PDB
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
74	Non-structural protein 9	Monomer	-6.88	QHD43415.1	Pocket1	SARS-CoV-2	PDB
75	Envelope protein	Monomer	-6.86	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.64	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model

Note:
^a: Docking score rank with 99 representative structures from 2103 FDA approved drugs, the topper the better (e.g., 3 is better than 20).

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