D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200519050115

Job File:Chloroquine.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	Dihydroorotate dehydrogenase		-8.65	Q02127	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.19	O76074	Pocket1	human	PDB
3	Tyrosine-protein kinase ABL2		-8.05	P42684	Pocket1	human	PDB
4	RAC-alpha serine/threonine-protein kinase		-7.94	P31749	Pocket1	human	PDB
5	RNA-dependent RNA polymerase	+RNA & +Mg	-7.83	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	Non-structural protein 4		-7.7	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.68	P45984	Pocket1	human	Swiss-model
9	Non-structural protein 2		-7.57	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
10	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.35	P53779	Pocket1	human	PDB
11	ADP ribose phosphatase	Dimer	-7.31	QHD43415.1	Pocket2	SARS-CoV-2	PDB
12	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.29	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
13	ADP ribose phosphatase	Monomer	-7.29	QHD43415.1	Pocket1	SARS-CoV-2	PDB
14	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.26	P45983	Pocket1	human	Swiss-model
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	Papain-like proteinase	Trimer	-7.13	QHD43415.1	Pocket3	SARS-CoV-2	PDB
18	Eukaryotic initiation factor 4A-I		-7.11	P60842	Pocket2	human	PDB
19	Spike protein	Closed	-7.1	QHD43416.1	Pocket17	SARS-CoV-2	PDB
20	Glycogen synthase kinase-3 beta		-7.05	P49841	Pocket1	human	PDB
21	Complement Component 5	Dimer	-7	P01031	Pocket8	human	PDB
22	Spike protein	Open	-6.97	QHD43416.1	Pocket2	SARS-CoV-2	PDB
23	ORF1ab 5325-5925 Helicase	Dimer	-6.94	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
24	Spike protein	Open	-6.89	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
25	Complement Component 5	Monomer	-6.86	P01031	Pocket3	human	PDB
26	RAC-beta serine/threonine-protein kinase		-6.81	P31751	Pocket1	human	PDB
27	Caveolin-2		-6.76	P51636	Pocket1	human	Robetta
28	Nucleocapsid phosphoprotein	N terminal	-6.71	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.69	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
30	Heterogeneous nuclear ribonucleoprotein A1		-6.69	P09651	Pocket1	human	PDB
31	3C-like proteinase	Dimer	-6.66	QHD43415.1	Pocket2	SARS-CoV-2	PDB
32	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.56	/	Pocket1	human	PDB
33	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.54	QHD43423.2	Pocket1	SARS-CoV-2	PDB
34	Cyclophilin A		-6.49	P62937	Pocket1	human	PDB
35	Uridylate-specific endoribonuclease	Monomer	-6.47	QHD43415.1	Pocket1	SARS-CoV-2	PDB
36	Uridylate-specific endoribonuclease	Dimer	-6.45	QHD43415.1	Pocket2	SARS-CoV-2	PDB
37	Disintegrin and metalloproteinase domain-containing protein 17		-6.44	P78536	Pocket1	human	Swiss-model
38	RNA-dependent RNA polymerase		-6.42	QHD43415.1	Pocket4	SARS-CoV-2	PDB
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.41	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
40	3C-like proteinase	MD	-6.34	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
41	Angiotensin converting enzyme 2		-6.33	P59594	Pocket1	human	PDB
42	Complement Component 3		-6.32	P01024	Pocket8	human	PDB
43	AP2-associated protein kinase 1		-6.32	Q2M2I8	Pocket1	human	PDB
44	Transmembrane protease serine 2		-6.3	O15393	Pocket3	human	Robetta
45	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	Cathepsin L		-6.2	P07711	Pocket2	human	PDB
47	3C-like proteinase	MD	-6.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
49	3C-like proteinase	MD	-6.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
50	RAC-gamma serine/threonine-protein kinase		-6.16	Q9Y243	Pocket1	human	PDB
51	Non-structural protein 6		-6.14	QHD43415.1	Pocket2	SARS-CoV-2	Robetta
52	Spike protein S2 subunit		-6.1	/	Pocket1	SARS-CoV-2	PDB
53	Spike protein	Closed	-6.1	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
54	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.06	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
55	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.06	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
56	Envelope protein	Pentamer	-6.05	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
57	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.02	P78536	Pocket1	human
58	Papain-like protease	Monomer	-5.99	QHD43415.1	Pocket5	SARS-CoV-2	PDB
59	Nucleocapsid phosphoprotein	C terminal	-5.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
60	3C-like proteinase	Monomer	-5.93	QHD43415.1	Pocket2	SARS-CoV-2	PDB
61	Furin		-5.87	P09958	Pocket1	human	PDB
62	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	3C-like proteinase	MD	-5.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	Spike protein-heptad repeat 1		-5.74	QHD43416.1	Pocket12	SARS-CoV-2	Swiss-model
65	Calnexin		-5.73	P27824	Pocket5	human	Swiss-model
66	Calnexin	+Ca	-5.72	P27823	Pocket4	human
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.68	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
68	Non-structural protein 9	Monomer	-5.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.63	QHD43423.2	Pocket1	SARS-CoV-2	PDB
70	Non-structural protein 9	Dimer	-5.6	QHD43415.1	Pocket4	SARS-CoV-2	PDB
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.45	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
73	C type lectin domain family 4 member M		-5.23	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.06	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-4.79	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.79	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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