D3Targets-2019-nCoV

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CoViProteins

2019-nCoV

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D3Docking

Job Title:title_200407191949

Job File:clq.mol2

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	Dihydroorotate dehydrogenase		-8.5	Q02127	Pocket2	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.29	O76074	Pocket1	human	PDB
3	RAC-alpha serine/threonine-protein kinase		-7.78	P31749	Pocket1	human	PDB
4	Non-structural protein 4		-7.74	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.47	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
6	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
7	Non-structural protein 2		-7.42	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
8	ADP ribose phosphatase	Monomer	-7.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.35	P53779	Pocket1	human	PDB
11	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	ADP ribose phosphatase	Dimer	-7.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB
13	Eukaryotic initiation factor 4A-I		-7.27	P60842	Pocket3	human	PDB
14	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.18	P45984	Pocket1	human	Swiss-model
15	RAC-beta serine/threonine-protein kinase		-7.17	P31751	Pocket1	human	PDB
16	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.99	P45983	Pocket1	human	Swiss-model
17	Spike protein	Open	-6.97	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
18	Glycogen synthase kinase-3 beta		-6.97	P49841	Pocket1	human	PDB
19	ORF1ab 5325-5925 Helicase	Dimer	-6.97	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
20	Tyrosine-protein kinase ABL2		-6.96	P42684	Pocket1	human	PDB
21	Spike protein	Closed	-6.92	QHD43416.1	Pocket17	SARS-CoV-2	PDB
22	Caveolin-2		-6.85	P51636	Pocket1	human	Robetta
23	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.84	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
24	Nucleocapsid phosphoprotein	N terminal	-6.79	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
25	Spike protein	Open	-6.77	QHD43416.1	Pocket8	SARS-CoV-2	PDB
26	Heterogeneous nuclear ribonucleoprotein A1		-6.52	P09651	Pocket1	human	PDB
27	3C-like proteinase	Dimer	-6.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.47	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.47	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.45	/	Pocket1	human	PDB
32	3C-like proteinase	MD	-6.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
34	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.39	QHD43423.2	Pocket2	SARS-CoV-2	PDB
35	Angiotensin converting enzyme 2		-6.39	P59594	Pocket1	human	PDB
36	AP2-associated protein kinase 1		-6.35	Q2M2I8	Pocket1	human	PDB
37	3C-like proteinase	MD	-6.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
38	Uridylate-specific endoribonuclease	Dimer	-6.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB
39	Cyclophilin A		-6.27	P62937	Pocket1	human	PDB
40	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
41	Envelope protein	Pentamer	-6.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
42	Spike protein	Closed	-6.21	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model
43	Cathepsin L		-6.19	P07711	Pocket2	human	PDB
44	Spike protein S2 subunit		-6.18	/	Pocket1	SARS-CoV-2	PDB
45	Nucleocapsid phosphoprotein	C terminal	-6.17	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
46	Transmembrane protease serine 2		-6.16	O15393	Pocket3	human	Robetta
47	Furin		-6.09	P09958	Pocket1	human	PDB
48	Uridylate-specific endoribonuclease	Monomer	-6.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB
49	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.06	P78536	Pocket1	human
50	Non-structural protein 6		-6.02	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
51	Disintegrin and metalloproteinase domain-containing protein 17		-6	P78536	Pocket1	human	Swiss-model
52	Spike protein-heptad repeat 1		-5.97	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model
53	RAC-gamma serine/threonine-protein kinase		-5.92	Q9Y243	Pocket1	human	PDB
54	Calnexin	+Ca	-5.88	P27823	Pocket4	human
55	3C-like proteinase	Monomer	-5.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB
56	3C-like proteinase	MD	-5.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	Non-structural protein 9	Dimer	-5.77	QHD43415.1	Pocket4	SARS-CoV-2	PDB
58	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	Calnexin		-5.74	P27824	Pocket4	human	Swiss-model
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	3C-like proteinase	MD	-5.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
63	Non-structural protein 9	Monomer	-5.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB
64	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
65	C type lectin domain family 4 member M		-5.35	Q9H2X3	Pocket1	human	PDB
66	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.32	QHD43423.2	Pocket3	SARS-CoV-2	PDB
67	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Envelope protein	Monomer	-4.68	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
70	ORF7a protein		-4.35	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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