D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509112255

Job File:Turme.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		-9.06	Q02127	Pocket1	human	PDB
2	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.59	P45984	Pocket1	human	Swiss-model
3	RNA-dependent RNA polymerase	+RNA & +Mg	-8.38	QHD43415.1	Pocket6	SARS-CoV-2	PDB
4	RAC-alpha serine/threonine-protein kinase		-8.34	P31749	Pocket1	human	PDB
5	Tyrosine-protein kinase ABL2		-8.24	P42684	Pocket1	human	PDB
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.24	O76074	Pocket1	human	PDB
7	ORF1ab 5325-5925 Helicase	Dimer	-7.88	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
8	Non-structural protein 2		-7.77	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
9	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
10	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
11	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-7.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
12	ADP ribose phosphatase	Dimer	-7.38	QHD43415.1	Pocket2	SARS-CoV-2	PDB
13	Eukaryotic initiation factor 4A-I		-7.37	P60842	Pocket3	human	PDB
14	ADP ribose phosphatase	Monomer	-7.34	QHD43415.1	Pocket1	SARS-CoV-2	PDB
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
16	Disintegrin and metalloproteinase domain-containing protein 17		-7.24	P78536	Pocket1	human	Swiss-model
17	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.23	P45983	Pocket3	human	Swiss-model
18	RAC-beta serine/threonine-protein kinase		-7.2	P31751	Pocket1	human	PDB
19	Spike protein	Closed	-7.19	QHD43416.1	Pocket2	SARS-CoV-2	PDB
20	Angiotensin converting enzyme 2		-7.19	P59594	Pocket1	human	PDB
21	Papain-like proteinase	Trimer	-7.19	QHD43415.1	Pocket3	SARS-CoV-2	PDB
22	Nucleocapsid phosphoprotein	N terminal	-7.18	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
23	Spike protein	Open	-7.16	QHD43416.1	Pocket2	SARS-CoV-2	PDB
24	Spike protein	Open	-7.14	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
25	Complement Component 3		-7.12	P01024	Pocket15	human	PDB
26	Heterogeneous nuclear ribonucleoprotein A1		-7.06	P09651	Pocket1	human	PDB
27	Non-structural protein 4		-7.02	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
28	Caveolin-2		-6.99	P51636	Pocket1	human	Robetta
29	Envelope protein	Pentamer	-6.96	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
30	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.91	P78536	Pocket1	human
31	Nucleocapsid phosphoprotein	C terminal	-6.9	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
32	Complement Component 5	Dimer	-6.88	P01031	Pocket1	human	PDB
33	Glycogen synthase kinase-3 beta		-6.82	P49841	Pocket1	human	PDB
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.77	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
35	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.76	P53779	Pocket1	human	PDB
36	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.73	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
37	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.73	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
38	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.7	QHD43423.2	Pocket2	SARS-CoV-2	PDB
39	Complement Component 5	Monomer	-6.68	P01031	Pocket6	human	PDB
40	Non-structural protein 9	Dimer	-6.62	QHD43415.1	Pocket1	SARS-CoV-2	PDB
41	RNA-dependent RNA polymerase		-6.61	QHD43415.1	Pocket1	SARS-CoV-2	PDB
42	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.6	/	Pocket4	human	PDB
43	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.57	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
44	Spike protein-heptad repeat 1		-6.54	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
45	Non-structural protein 6		-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
46	Uridylate-specific endoribonuclease	Dimer	-6.52	QHD43415.1	Pocket2	SARS-CoV-2	PDB
47	Uridylate-specific endoribonuclease	Monomer	-6.5	QHD43415.1	Pocket1	SARS-CoV-2	PDB
48	Calnexin		-6.46	P27824	Pocket4	human	Swiss-model
49	Calnexin	+Ca	-6.41	P27823	Pocket4	human
50	Spike protein	Closed	-6.41	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
51	Furin		-6.35	P09958	Pocket1	human	PDB
52	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	3C-like proteinase	MD	-6.27	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
54	AP2-associated protein kinase 1		-6.25	Q2M2I8	Pocket1	human	PDB
55	Transmembrane protease serine 2		-6.22	O15393	Pocket6	human	Robetta
56	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.19	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
57	3C-like proteinase	MD	-6.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	3C-like proteinase	MD	-6.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	Spike protein S2 subunit		-6.14	/	Pocket2	SARS-CoV-2	PDB
60	Non-structural protein 9	Monomer	-6.13	QHD43415.1	Pocket1	SARS-CoV-2	PDB
61	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	Cathepsin L		-6.06	P07711	Pocket2	human	PDB
63	Papain-like protease	Monomer	-6.01	QHD43415.1	Pocket9	SARS-CoV-2	PDB
64	3C-like proteinase	Dimer	-5.97	QHD43415.1	Pocket1	SARS-CoV-2	PDB
65	3C-like proteinase	Monomer	-5.96	QHD43415.1	Pocket2	SARS-CoV-2	PDB
66	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.87	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	3C-like proteinase	MD	-5.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.79	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
70	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.71	QHD43423.2	Pocket3	SARS-CoV-2	PDB
71	RAC-gamma serine/threonine-protein kinase		-5.58	Q9Y243	Pocket1	human	PDB
72	Cyclophilin A		-5.5	P62937	Pocket1	human	PDB
73	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
74	ORF7a protein		-5.22	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	C type lectin domain family 4 member M		-5.17	Q9H2X3	Pocket1	human	PDB
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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