D3Targets-2019-nCoV

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2019-nCoV

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Job Title:Test_2

Job File:Favipiravir.mol

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	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
2	RNA-dependent RNA polymerase	+RNA & +Mg	-6.99	QHD43415.1	Pocket6	SARS-CoV-2	PDB
3	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.89	P78536	Pocket1	human
4	Spike protein	Closed	-6.87	QHD43416.1	Pocket4	SARS-CoV-2	PDB
5	Cyclophilin A		-6.86	P62937	Pocket1	human	PDB
6	Disintegrin and metalloproteinase domain-containing protein 17		-6.85	P78536	Pocket1	human	Swiss-model
7	Eukaryotic initiation factor 4A-I		-6.84	P60842	Pocket2	human	PDB
8	Spike protein	Open	-6.76	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model
9	Spike protein	Open	-6.73	QHD43416.1	Pocket2	SARS-CoV-2	PDB
10	Complement Component 3		-6.73	P01024	Pocket6	human	PDB
11	RNA-dependent RNA polymerase		-6.71	QHD43415.1	Pocket15	SARS-CoV-2	PDB
12	Uridylate-specific endoribonuclease	Dimer	-6.67	QHD43415.1	Pocket3	SARS-CoV-2	PDB
13	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	RAC-beta serine/threonine-protein kinase		-6.64	P31751	Pocket1	human	PDB
16	Uridylate-specific endoribonuclease	Monomer	-6.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB
17	cGMP-specific 3',5'-cyclic phosphodiesterase		-6.58	O76074	Pocket1	human	PDB
18	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.53	QHD43423.2	Pocket1	SARS-CoV-2	PDB
19	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
20	Non-structural protein 2		-6.48	QHD43415.1	Pocket6	SARS-CoV-2	Robetta
21	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.47	QHD43415.1	Pocket8	SARS-CoV-2	Swiss-model
22	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.45	/	Pocket1	human	PDB
23	Dihydroorotate dehydrogenase		-6.44	Q02127	Pocket1	human	PDB
24	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
25	Transmembrane protease serine 2		-6.43	O15393	Pocket4	human	Robetta
26	Complement Component 5	Dimer	-6.38	P01031	Pocket1	human	PDB
27	Calnexin	+Ca	-6.38	P27823	Pocket4	human
28	Complement Component 5	Monomer	-6.38	P01031	Pocket1	human	PDB
29	Spike protein-heptad repeat 1		-6.34	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model
30	Heterogeneous nuclear ribonucleoprotein A1		-6.32	P09651	Pocket2	human	PDB
31	Papain-like proteinase	Trimer	-6.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB
32	Spike protein S2 subunit		-6.29	/	Pocket1	SARS-CoV-2	PDB
33	ORF1ab 5325-5925 Helicase	Dimer	-6.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
34	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.21	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
35	3C-like proteinase	Dimer	-6.16	QHD43415.1	Pocket1	SARS-CoV-2	PDB
36	Furin		-6.16	P09958	Pocket1	human	PDB
37	RAC-alpha serine/threonine-protein kinase		-6.15	P31749	Pocket3	human	PDB
38	ADP ribose phosphatase	Monomer	-6.11	QHD43415.1	Pocket1	SARS-CoV-2	PDB
39	ADP ribose phosphatase	Dimer	-6.09	QHD43415.1	Pocket5	SARS-CoV-2	PDB
40	Calnexin		-6.09	P27824	Pocket4	human	Swiss-model
41	3C-like proteinase	Monomer	-6.07	QHD43415.1	Pocket2	SARS-CoV-2	PDB
42	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.02	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.01	P53779	Pocket6	human	PDB
44	3C-like proteinase	MD	-5.96	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
45	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.93	QHD43423.2	Pocket1	SARS-CoV-2	PDB
46	AP2-associated protein kinase 1		-5.91	Q2M2I8	Pocket5	human	PDB
47	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-5.9	P45984	Pocket3	human	Swiss-model
48	Spike protein	Closed	-5.9	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
49	Non-structural protein 4		-5.89	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
50	Tyrosine-protein kinase ABL2		-5.87	P42684	Pocket1	human	PDB
51	Non-structural protein 9	Dimer	-5.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB
52	3C-like proteinase	MD	-5.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	Angiotensin converting enzyme 2		-5.77	P59594	Pocket1	human	PDB
54	3C-like proteinase	MD	-5.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
55	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Papain-like protease	Monomer	-5.68	QHD43415.1	Pocket9	SARS-CoV-2	PDB
57	Non-structural protein 6		-5.67	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
58	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-5.64	P45983	Pocket2	human	Swiss-model
59	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-5.63	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
60	Glycogen synthase kinase-3 beta		-5.6	P49841	Pocket10	human	PDB
61	RAC-gamma serine/threonine-protein kinase		-5.58	Q9Y243	Pocket1	human	PDB
62	Caveolin-2		-5.54	P51636	Pocket1	human	Robetta
63	Cathepsin L		-5.53	P07711	Pocket1	human	PDB
64	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	3C-like proteinase	MD	-5.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
66	C type lectin domain family 4 member M		-5.32	Q9H2X3	Pocket1	human	PDB
67	ORF7a protein		-5.21	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.16	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
69	Non-structural protein 9	Monomer	-5.15	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	Nucleocapsid phosphoprotein	N terminal	-5.09	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-4.92	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-4.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	Nucleocapsid phosphoprotein	C terminal	-4.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
75	Envelope protein	Pentamer	-4.69	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
77	Envelope protein	Monomer	-4.12	QHD43418.1	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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