D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509140311

Job File:Azvudine-DB06198.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	RNA-dependent RNA polymerase	+RNA & +Mg	-8.48	QHD43415.1	Pocket6	SARS-CoV-2	PDB
2	Dihydroorotate dehydrogenase		-8.29	Q02127	Pocket1	human	PDB
3	RAC-alpha serine/threonine-protein kinase		-8.13	P31749	Pocket1	human	PDB
4	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.09	O76074	Pocket1	human	PDB
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
6	Spike protein	Open	-7.71	QHD43416.1	Pocket11	SARS-CoV-2	PDB
7	Non-structural protein 2		-7.64	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
8	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.63	QHD43423.2	Pocket1	SARS-CoV-2	PDB
9	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
10	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
11	Eukaryotic initiation factor 4A-I		-7.6	P60842	Pocket3	human	PDB
12	AP2-associated protein kinase 1		-7.57	Q2M2I8	Pocket4	human	PDB
13	RAC-beta serine/threonine-protein kinase		-7.46	P31751	Pocket1	human	PDB
14	Complement Component 5	Monomer	-7.4	P01031	Pocket1	human	PDB
15	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.37	P45984	Pocket1	human	Swiss-model
16	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.32	P45983	Pocket3	human	Swiss-model
17	Disintegrin and metalloproteinase domain-containing protein 17		-7.3	P78536	Pocket1	human	Swiss-model
18	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
19	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.24	P78536	Pocket1	human
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-7.21	P53779	Pocket1	human	PDB
21	Uridylate-specific endoribonuclease	Dimer	-7.21	QHD43415.1	Pocket2	SARS-CoV-2	PDB
22	Complement Component 3		-7.2	P01024	Pocket15	human	PDB
23	ADP ribose phosphatase	Dimer	-7.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB
24	ADP ribose phosphatase	Monomer	-7.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB
25	Uridylate-specific endoribonuclease	Monomer	-7.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB
26	Spike protein	Closed	-7.14	QHD43416.1	Pocket2	SARS-CoV-2	PDB
27	Calnexin		-7.14	P27824	Pocket4	human	Swiss-model
28	Heterogeneous nuclear ribonucleoprotein A1		-7.12	P09651	Pocket1	human	PDB
29	Glycogen synthase kinase-3 beta		-7.11	P49841	Pocket1	human	PDB
30	Non-structural protein 4		-7.09	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
31	Complement Component 5	Dimer	-7.06	P01031	Pocket1	human	PDB
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
33	RNA-dependent RNA polymerase		-6.98	QHD43415.1	Pocket4	SARS-CoV-2	PDB
34	Spike protein	Closed	-6.97	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
35	Furin		-6.97	P09958	Pocket1	human	PDB
36	Nucleocapsid phosphoprotein	N terminal	-6.92	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
37	Caveolin-2		-6.91	P51636	Pocket1	human	Robetta
38	Transmembrane protease serine 2		-6.87	O15393	Pocket3	human	Robetta
39	ORF1ab 5325-5925 Helicase	Dimer	-6.87	QHD43415.1	Pocket10	SARS-CoV-2	Swiss-model
40	Papain-like proteinase	Trimer	-6.87	QHD43415.1	Pocket3	SARS-CoV-2	PDB
41	Calnexin	+Ca	-6.85	P27823	Pocket4	human
42	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
43	Spike protein	Open	-6.81	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
44	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	Angiotensin converting enzyme 2		-6.7	P59594	Pocket1	human	PDB
47	3C-like proteinase	MD	-6.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
48	3C-like proteinase	Dimer	-6.66	QHD43415.1	Pocket2	SARS-CoV-2	PDB
49	3C-like proteinase	Monomer	-6.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB
50	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
51	Tyrosine-protein kinase ABL2		-6.6	P42684	Pocket1	human	PDB
52	3C-like proteinase	MD	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	3C-like proteinase	MD	-6.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
54	Non-structural protein 6		-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
55	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.45	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
56	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.45	/	Pocket1	human	PDB
57	Papain-like protease	Monomer	-6.38	QHD43415.1	Pocket5	SARS-CoV-2	PDB
58	Cyclophilin A		-6.38	P62937	Pocket1	human	PDB
59	3C-like proteinase	MD	-6.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Spike protein S2 subunit		-6.27	/	Pocket2	SARS-CoV-2	PDB
61	Envelope protein	Pentamer	-6.26	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
62	Non-structural protein 9	Dimer	-6.2	QHD43415.1	Pocket4	SARS-CoV-2	PDB
63	RAC-gamma serine/threonine-protein kinase		-6.2	Q9Y243	Pocket1	human	PDB
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Cathepsin L		-5.93	P07711	Pocket1	human	PDB
66	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.9	QHD43423.2	Pocket1	SARS-CoV-2	PDB
68	Spike protein-heptad repeat 1		-5.82	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model
69	C type lectin domain family 4 member M		-5.76	Q9H2X3	Pocket1	human	PDB
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.65	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	Nucleocapsid phosphoprotein	C terminal	-5.6	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.49	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	Non-structural protein 9	Monomer	-5.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB
75	Envelope protein	Monomer	-5.08	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.62	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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