D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200519050227

Job File:Hydroxychloroquine.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		-8.55	Q02127	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.48	O76074	Pocket1	human	PDB
3	Tyrosine-protein kinase ABL2		-8.36	P42684	Pocket1	human	PDB
4	RAC-alpha serine/threonine-protein kinase		-8.25	P31749	Pocket1	human	PDB
5	RNA-dependent RNA polymerase	+RNA & +Mg	-8.08	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.94	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
8	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
9	Non-structural protein 4		-7.77	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
10	ADP ribose phosphatase	Monomer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB
11	Non-structural protein 2		-7.68	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
12	ADP ribose phosphatase	Dimer	-7.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB
13	Glycogen synthase kinase-3 beta		-7.54	P49841	Pocket1	human	PDB
14	Eukaryotic initiation factor 4A-I		-7.52	P60842	Pocket2	human	PDB
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.48	P45984	Pocket1	human	Swiss-model
16	Spike protein	Closed	-7.48	QHD43416.1	Pocket17	SARS-CoV-2	PDB
17	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.46	P53779	Pocket1	human	PDB
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
19	Complement Component 5	Dimer	-7.37	P01031	Pocket8	human	PDB
20	Spike protein	Open	-7.31	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
21	Caveolin-2		-7.3	P51636	Pocket1	human	Robetta
22	Nucleocapsid phosphoprotein	N terminal	-7.22	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
23	Complement Component 5	Monomer	-7.21	P01031	Pocket1	human	PDB
24	ORF1ab 5325-5925 Helicase	Dimer	-7.16	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
25	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.11	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
26	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.02	P45983	Pocket1	human	Swiss-model
27	RAC-beta serine/threonine-protein kinase		-7.02	P31751	Pocket1	human	PDB
28	Complement Component 3		-7	P01024	Pocket8	human	PDB
29	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.99	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
30	Spike protein	Open	-6.9	QHD43416.1	Pocket8	SARS-CoV-2	PDB
31	Heterogeneous nuclear ribonucleoprotein A1		-6.84	P09651	Pocket1	human	PDB
32	Angiotensin converting enzyme 2		-6.76	P59594	Pocket1	human	PDB
33	RNA-dependent RNA polymerase		-6.76	QHD43415.1	Pocket4	SARS-CoV-2	PDB
34	Papain-like proteinase	Trimer	-6.75	QHD43415.1	Pocket3	SARS-CoV-2	PDB
35	Disintegrin and metalloproteinase domain-containing protein 17		-6.68	P78536	Pocket1	human	Swiss-model
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.67	P78536	Pocket1	human
37	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.64	QHD43423.2	Pocket2	SARS-CoV-2	PDB
38	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.64	/	Pocket8	human	PDB
39	Uridylate-specific endoribonuclease	Dimer	-6.6	QHD43415.1	Pocket3	SARS-CoV-2	PDB
40	3C-like proteinase	MD	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
41	3C-like proteinase	Dimer	-6.58	QHD43415.1	Pocket4	SARS-CoV-2	PDB
42	Spike protein	Closed	-6.58	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
43	Cyclophilin A		-6.58	P62937	Pocket1	human	PDB
44	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.58	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
45	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.58	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
46	AP2-associated protein kinase 1		-6.54	Q2M2I8	Pocket1	human	PDB
47	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
48	Furin		-6.51	P09958	Pocket1	human	PDB
49	Uridylate-specific endoribonuclease	Monomer	-6.46	QHD43415.1	Pocket1	SARS-CoV-2	PDB
50	Envelope protein	Pentamer	-6.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
51	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	3C-like proteinase	Monomer	-6.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB
53	RAC-gamma serine/threonine-protein kinase		-6.32	Q9Y243	Pocket1	human	PDB
54	Papain-like protease	Monomer	-6.28	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	Cathepsin L		-6.27	P07711	Pocket1	human	PDB
56	3C-like proteinase	MD	-6.25	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
57	Transmembrane protease serine 2		-6.18	O15393	Pocket2	human	Robetta
58	Non-structural protein 6		-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
59	Spike protein S2 subunit		-6.15	/	Pocket1	SARS-CoV-2	PDB
60	3C-like proteinase	MD	-6.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	3C-like proteinase	MD	-6.05	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	Calnexin		-5.91	P27824	Pocket5	human	Swiss-model
63	Spike protein-heptad repeat 1		-5.91	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
64	Calnexin	+Ca	-5.9	P27823	Pocket5	human
65	Non-structural protein 9	Dimer	-5.87	QHD43415.1	Pocket3	SARS-CoV-2	PDB
66	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.79	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	Nucleocapsid phosphoprotein	C terminal	-5.7	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
68	C type lectin domain family 4 member M		-5.69	Q9H2X3	Pocket1	human	PDB
69	Non-structural protein 9	Monomer	-5.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.65	QHD43423.2	Pocket1	SARS-CoV-2	PDB
72	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.55	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.54	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
76	ORF7a protein		-4.9	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
77	Envelope protein	Monomer	-4.6	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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