D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509110623

Job File:Dih.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	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.03	O76074	Pocket1	human	PDB
2	Non-structural protein 2		-8.79	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
3	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.4	P45983	Pocket1	human	Swiss-model
4	RAC-alpha serine/threonine-protein kinase		-8.32	P31749	Pocket1	human	PDB
5	RAC-beta serine/threonine-protein kinase		-8.2	P31751	Pocket1	human	PDB
6	Nucleocapsid phosphoprotein	N terminal	-8.16	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
7	Non-structural protein 4		-8.11	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
8	Caveolin-2		-7.99	P51636	Pocket1	human	Robetta
9	Dihydroorotate dehydrogenase		-7.94	Q02127	Pocket4	human	PDB
10	ORF1ab 5325-5925 Helicase	Dimer	-7.88	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
11	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
12	Heterogeneous nuclear ribonucleoprotein A1		-7.76	P09651	Pocket1	human	PDB
13	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.74	P53779	Pocket1	human	PDB
14	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.66	QHD43423.2	Pocket1	SARS-CoV-2	PDB
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	Uridylate-specific endoribonuclease	Monomer	-7.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB
18	Glycogen synthase kinase-3 beta		-7.59	P49841	Pocket1	human	PDB
19	AP2-associated protein kinase 1		-7.51	Q2M2I8	Pocket1	human	PDB
20	Uridylate-specific endoribonuclease	Dimer	-7.48	QHD43415.1	Pocket3	SARS-CoV-2	PDB
21	Spike protein	Closed	-7.47	QHD43416.1	Pocket4	SARS-CoV-2	PDB
22	Envelope protein	Pentamer	-7.46	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
23	Eukaryotic initiation factor 4A-I		-7.45	P60842	Pocket2	human	PDB
24	Complement Component 5	Dimer	-7.43	P01031	Pocket4	human	PDB
25	Spike protein	Open	-7.41	QHD43416.1	Pocket2	SARS-CoV-2	PDB
26	Complement Component 5	Monomer	-7.41	P01031	Pocket6	human	PDB
27	ADP ribose phosphatase	Dimer	-7.39	QHD43415.1	Pocket2	SARS-CoV-2	PDB
28	ADP ribose phosphatase	Monomer	-7.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB
29	Tyrosine-protein kinase ABL2		-7.35	P42684	Pocket1	human	PDB
30	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.34	P45984	Pocket1	human	Swiss-model
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
33	RNA-dependent RNA polymerase	+RNA & +Mg	-7.19	QHD43415.1	Pocket6	SARS-CoV-2	PDB
34	Complement Component 3		-7.16	P01024	Pocket1	human	PDB
35	Spike protein	Closed	-7	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	Transmembrane protease serine 2		-6.94	O15393	Pocket1	human	Robetta
38	Spike protein	Open	-6.94	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
39	Furin		-6.91	P09958	Pocket1	human	PDB
40	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.87	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
41	Non-structural protein 6		-6.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
42	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.85	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
43	Papain-like proteinase	Trimer	-6.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Non-structural protein 9	Dimer	-6.73	QHD43415.1	Pocket2	SARS-CoV-2	PDB
46	Calnexin		-6.71	P27824	Pocket4	human	Swiss-model
47	3C-like proteinase	MD	-6.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
48	Nucleocapsid phosphoprotein	C terminal	-6.62	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.62	/	Pocket1	human	PDB
50	Cathepsin L		-6.61	P07711	Pocket2	human	PDB
51	Cyclophilin A		-6.52	P62937	Pocket1	human	PDB
52	Spike protein S2 subunit		-6.51	/	Pocket1	SARS-CoV-2	PDB
53	Angiotensin converting enzyme 2		-6.45	P59594	Pocket2	human	PDB
54	3C-like proteinase	Monomer	-6.45	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	3C-like proteinase	Dimer	-6.42	QHD43415.1	Pocket2	SARS-CoV-2	PDB
56	Calnexin	+Ca	-6.41	P27823	Pocket4	human
57	3C-like proteinase	MD	-6.38	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
58	RNA-dependent RNA polymerase		-6.38	QHD43415.1	Pocket1	SARS-CoV-2	PDB
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Spike protein-heptad repeat 1		-6.36	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
61	3C-like proteinase	MD	-6.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	Disintegrin and metalloproteinase domain-containing protein 17		-6.24	P78536	Pocket2	human	Swiss-model
63	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.24	P78536	Pocket2	human
64	3C-like proteinase	MD	-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.1	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
66	Papain-like protease	Monomer	-6.1	QHD43415.1	Pocket5	SARS-CoV-2	PDB
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.04	QHD43423.2	Pocket1	SARS-CoV-2	PDB
68	RAC-gamma serine/threonine-protein kinase		-6.03	Q9Y243	Pocket1	human	PDB
69	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	Non-structural protein 9	Monomer	-5.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.35	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
75	C type lectin domain family 4 member M		-5.29	Q9H2X3	Pocket1	human	PDB
76	Envelope protein	Monomer	-5.26	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.72	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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