D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200522161207

Job File:MOL000006.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	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.76	O76074	Pocket1	human	PDB
2	Dihydroorotate dehydrogenase		-11.53	Q02127	Pocket1	human	PDB
3	RAC-alpha serine/threonine-protein kinase		-10.86	P31749	Pocket1	human	PDB
4	RNA-dependent RNA polymerase	+RNA & +Mg	-10.76	QHD43415.1	Pocket6	SARS-CoV-2	PDB
5	Tyrosine-protein kinase ABL2		-10.48	P42684	Pocket1	human	PDB
6	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.15	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
7	ADP ribose phosphatase	Monomer	-10.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	ADP ribose phosphatase	Dimer	-10.09	QHD43415.1	Pocket2	SARS-CoV-2	PDB
9	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10	P45984	Pocket1	human	Swiss-model
10	Spike protein	Open	-9.96	QHD43416.1	Pocket2	SARS-CoV-2	PDB
11	Non-structural protein 4		-9.86	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
12	Furin		-9.8	P09958	Pocket1	human	PDB
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	Spike protein	Closed	-9.69	QHD43416.1	Pocket18	SARS-CoV-2	PDB
15	RAC-beta serine/threonine-protein kinase		-9.68	P31751	Pocket1	human	PDB
16	Non-structural protein 2		-9.67	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
17	Uridylate-specific endoribonuclease	Monomer	-9.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB
18	Uridylate-specific endoribonuclease	Dimer	-9.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB
19	Complement Component 5	Monomer	-9.49	P01031	Pocket1	human	PDB
20	ORF1ab 5325-5925 Helicase	Dimer	-9.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.47	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.42	P78536	Pocket1	human
23	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.41	P53779	Pocket1	human	PDB
24	Glycogen synthase kinase-3 beta		-9.38	P49841	Pocket1	human	PDB
25	Caveolin-2		-9.36	P51636	Pocket1	human	Robetta
26	Disintegrin and metalloproteinase domain-containing protein 17		-9.35	P78536	Pocket1	human	Swiss-model
27	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.34	P45983	Pocket1	human	Swiss-model
28	Complement Component 5	Dimer	-9.34	P01031	Pocket1	human	PDB
29	Eukaryotic initiation factor 4A-I		-9.31	P60842	Pocket2	human	PDB
30	Nucleocapsid phosphoprotein	N terminal	-9.27	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	AP2-associated protein kinase 1		-9.15	Q2M2I8	Pocket1	human	PDB
34	Papain-like proteinase	Trimer	-9.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB
35	Heterogeneous nuclear ribonucleoprotein A1		-9.12	P09651	Pocket2	human	PDB
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.02	QHD43423.2	Pocket1	SARS-CoV-2	PDB
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
40	Angiotensin converting enzyme 2		-8.91	P59594	Pocket1	human	PDB
41	3C-like proteinase	Dimer	-8.86	QHD43415.1	Pocket2	SARS-CoV-2	PDB
42	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.84	/	Pocket1	human	PDB
43	3C-like proteinase	MD	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
44	Complement Component 3		-8.79	P01024	Pocket1	human	PDB
45	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.75	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
46	Envelope protein	Pentamer	-8.74	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
47	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.71	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
48	Transmembrane protease serine 2		-8.65	O15393	Pocket2	human	Robetta
49	Spike protein S2 subunit		-8.57	/	Pocket1	SARS-CoV-2	PDB
50	Cathepsin L		-8.57	P07711	Pocket2	human	PDB
51	3C-like proteinase	Monomer	-8.54	QHD43415.1	Pocket5	SARS-CoV-2	PDB
52	RNA-dependent RNA polymerase		-8.51	QHD43415.1	Pocket3	SARS-CoV-2	PDB
53	3C-like proteinase	MD	-8.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
54	Cyclophilin A		-8.46	P62937	Pocket1	human	PDB
55	Spike protein	Closed	-8.46	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model
56	3C-like proteinase	MD	-8.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB
58	3C-like proteinase	MD	-8.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	Calnexin		-8.34	P27824	Pocket4	human	Swiss-model
60	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.24	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
61	Calnexin	+Ca	-8.2	P27823	Pocket4	human
62	Spike protein	Open	-8.1	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
63	RAC-gamma serine/threonine-protein kinase		-8.09	Q9Y243	Pocket1	human	PDB
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Non-structural protein 6		-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
66	Nucleocapsid phosphoprotein	C terminal	-7.79	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
67	Papain-like protease	Monomer	-7.78	QHD43415.1	Pocket5	SARS-CoV-2	PDB
68	Non-structural protein 9	Dimer	-7.77	QHD43415.1	Pocket3	SARS-CoV-2	PDB
69	Non-structural protein 9	Monomer	-7.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	Spike protein-heptad repeat 1		-7.56	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
71	C type lectin domain family 4 member M		-7.44	Q9H2X3	Pocket2	human	PDB
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.34	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.95	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-6.43	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-6.04	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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