D3Targets-2019-nCoV

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2019-nCoV

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Job Title:docking1

Job File:2719CHLOROQUINE.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	Dihydroorotate dehydrogenase		-8.4	Q02127	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.18	O76074	Pocket1	human	PDB
3	RNA-dependent RNA polymerase	+RNA & +Mg	-7.8	QHD43415.1	Pocket6	SARS-CoV-2	PDB
4	RAC-alpha serine/threonine-protein kinase		-7.79	P31749	Pocket1	human	PDB
5	Non-structural protein 4		-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	Non-structural protein 2		-7.49	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
7	ADP ribose phosphatase	Monomer	-7.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.29	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
10	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
11	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.17	P45984	Pocket1	human	Swiss-model
12	ADP ribose phosphatase	Dimer	-7.1	QHD43415.1	Pocket3	SARS-CoV-2	PDB
13	Spike protein	Open	-7.03	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
14	ORF1ab 5325-5925 Helicase	Dimer	-7.03	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
15	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7	P53779	Pocket1	human	PDB
16	Glycogen synthase kinase-3 beta		-7	P49841	Pocket1	human	PDB
17	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.99	P45983	Pocket1	human	Swiss-model
18	Nucleocapsid phosphoprotein	N terminal	-6.95	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
19	Tyrosine-protein kinase ABL2		-6.93	P42684	Pocket1	human	PDB
20	Caveolin-2		-6.9	P51636	Pocket1	human	Robetta
21	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	Spike protein	Open	-6.8	QHD43416.1	Pocket2	SARS-CoV-2	PDB
23	RAC-beta serine/threonine-protein kinase		-6.78	P31751	Pocket1	human	PDB
24	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.71	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
25	Spike protein	Closed	-6.68	QHD43416.1	Pocket2	SARS-CoV-2	PDB
26	3C-like proteinase	Dimer	-6.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB
27	Papain-like proteinase	Trimer	-6.5	QHD43415.1	Pocket3	SARS-CoV-2	PDB
28	Heterogeneous nuclear ribonucleoprotein A1		-6.5	P09651	Pocket1	human	PDB
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.44	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.42	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.42	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
32	3C-like proteinase	MD	-6.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
33	Non-structural protein 6		-6.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
34	Uridylate-specific endoribonuclease	Dimer	-6.35	QHD43415.1	Pocket3	SARS-CoV-2	PDB
35	AP2-associated protein kinase 1		-6.29	Q2M2I8	Pocket1	human	PDB
36	Uridylate-specific endoribonuclease	Monomer	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
37	3C-like proteinase	MD	-6.25	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
38	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.23	/	Pocket8	human	PDB
40	Eukaryotic initiation factor 4A-I		-6.21	P60842	Pocket2	human	PDB
41	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.2	QHD43423.2	Pocket2	SARS-CoV-2	PDB
42	Cathepsin L		-6.15	P07711	Pocket2	human	PDB
43	Angiotensin converting enzyme 2		-6.12	P59594	Pocket1	human	PDB
44	Envelope protein	Pentamer	-6.11	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
45	Disintegrin and metalloproteinase domain-containing protein 17		-6.09	P78536	Pocket1	human	Swiss-model
46	Cyclophilin A		-5.98	P62937	Pocket1	human	PDB
47	RAC-gamma serine/threonine-protein kinase		-5.95	Q9Y243	Pocket1	human	PDB
48	Transmembrane protease serine 2		-5.91	O15393	Pocket1	human	Robetta
49	Spike protein	Closed	-5.84	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
50	3C-like proteinase	Monomer	-5.81	QHD43415.1	Pocket3	SARS-CoV-2	PDB
51	RNA-dependent RNA polymerase		-5.81	QHD43415.1	Pocket4	SARS-CoV-2	PDB
52	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.81	P78536	Pocket1	human
53	3C-like proteinase	MD	-5.8	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
54	Furin		-5.79	P09958	Pocket3	human	PDB
55	Nucleocapsid phosphoprotein	C terminal	-5.79	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
56	Calnexin	+Ca	-5.76	P27823	Pocket4	human
57	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.69	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
58	Spike protein-heptad repeat 1		-5.68	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Calnexin		-5.63	P27824	Pocket4	human	Swiss-model
61	3C-like proteinase	MD	-5.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	Non-structural protein 9	Dimer	-5.55	QHD43415.1	Pocket2	SARS-CoV-2	PDB
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
64	Spike protein S2 subunit		-5.43	/	Pocket1	SARS-CoV-2	PDB
65	Non-structural protein 9	Monomer	-5.36	QHD43415.1	Pocket1	SARS-CoV-2	PDB
66	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.36	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
67	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	C type lectin domain family 4 member M		-5.17	Q9H2X3	Pocket1	human	PDB
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.11	QHD43423.2	Pocket1	SARS-CoV-2	PDB
72	Envelope protein	Monomer	-4.65	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF7a protein		-4.38	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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