D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509110009

Job File:Al.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		-7.88	Q02127	Pocket1	human	PDB
2	Tyrosine-protein kinase ABL2		-7.85	P42684	Pocket1	human	PDB
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.53	O76074	Pocket1	human	PDB
4	RNA-dependent RNA polymerase	+RNA & +Mg	-7.32	QHD43415.1	Pocket1	SARS-CoV-2	PDB
5	ADP ribose phosphatase	Monomer	-7.07	QHD43415.1	Pocket1	SARS-CoV-2	PDB
6	ADP ribose phosphatase	Dimer	-7.01	QHD43415.1	Pocket2	SARS-CoV-2	PDB
7	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.9	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
8	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-6.86	P45984	Pocket1	human	Swiss-model
9	Non-structural protein 2		-6.85	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
10	RAC-alpha serine/threonine-protein kinase		-6.78	P31749	Pocket1	human	PDB
11	Eukaryotic initiation factor 4A-I		-6.72	P60842	Pocket2	human	PDB
12	ORF1ab 5325-5925 Helicase	Dimer	-6.71	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
13	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.6	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.57	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Non-structural protein 4		-6.53	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
16	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	Spike protein	Open	-6.45	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
18	Spike protein-heptad repeat 1		-6.42	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
19	Envelope protein	Pentamer	-6.41	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
20	Spike protein	Open	-6.32	QHD43416.1	Pocket2	SARS-CoV-2	PDB
21	Caveolin-2		-6.32	P51636	Pocket1	human	Robetta
22	Complement Component 5	Monomer	-6.28	P01031	Pocket11	human	PDB
23	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
24	Complement Component 3		-6.23	P01024	Pocket8	human	PDB
25	Nucleocapsid phosphoprotein	N terminal	-6.19	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
26	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.15	P45983	Pocket1	human	Swiss-model
27	Complement Component 5	Dimer	-6.14	P01031	Pocket3	human	PDB
28	Spike protein	Closed	-6.14	QHD43416.1	Pocket2	SARS-CoV-2	PDB
29	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.14	P53779	Pocket1	human	PDB
30	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.11	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
31	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.11	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
32	Papain-like proteinase	Trimer	-6.08	QHD43415.1	Pocket1	SARS-CoV-2	PDB
33	Uridylate-specific endoribonuclease	Dimer	-6.08	QHD43415.1	Pocket3	SARS-CoV-2	PDB
34	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
35	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.04	QHD43423.2	Pocket2	SARS-CoV-2	PDB
36	RNA-dependent RNA polymerase		-5.99	QHD43415.1	Pocket4	SARS-CoV-2	PDB
37	Spike protein	Closed	-5.93	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model
38	Disintegrin and metalloproteinase domain-containing protein 17		-5.92	P78536	Pocket1	human	Swiss-model
39	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
40	Non-structural protein 9	Dimer	-5.87	QHD43415.1	Pocket3	SARS-CoV-2	PDB
41	Transmembrane protease serine 2		-5.82	O15393	Pocket6	human	Robetta
42	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-5.79	P78536	Pocket1	human
43	Heterogeneous nuclear ribonucleoprotein A1		-5.77	P09651	Pocket1	human	PDB
44	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-5.76	/	Pocket4	human	PDB
45	AP2-associated protein kinase 1		-5.75	Q2M2I8	Pocket1	human	PDB
46	3C-like proteinase	MD	-5.67	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
47	Nucleocapsid phosphoprotein	C terminal	-5.67	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
48	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-5.67	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
49	Papain-like protease	Monomer	-5.65	QHD43415.1	Pocket5	SARS-CoV-2	PDB
50	Non-structural protein 6		-5.65	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
51	Glycogen synthase kinase-3 beta		-5.6	P49841	Pocket1	human	PDB
52	RAC-beta serine/threonine-protein kinase		-5.6	P31751	Pocket1	human	PDB
53	Non-structural protein 9	Monomer	-5.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB
54	Furin		-5.59	P09958	Pocket1	human	PDB
55	3C-like proteinase	MD	-5.44	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Cyclophilin A		-5.43	P62937	Pocket1	human	PDB
57	3C-like proteinase	Dimer	-5.42	QHD43415.1	Pocket5	SARS-CoV-2	PDB
58	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	3C-like proteinase	Monomer	-5.3	QHD43415.1	Pocket5	SARS-CoV-2	PDB
60	Uridylate-specific endoribonuclease	Monomer	-5.27	QHD43415.1	Pocket1	SARS-CoV-2	PDB
61	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.24	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
62	Angiotensin converting enzyme 2		-5.2	P59594	Pocket1	human	PDB
63	3C-like proteinase	MD	-5.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.15	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
66	Calnexin	+Ca	-5.07	P27823	Pocket4	human
67	Spike protein S2 subunit		-4.99	/	Pocket3	SARS-CoV-2	PDB
68	3C-like proteinase	MD	-4.98	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	Calnexin		-4.96	P27824	Pocket4	human	Swiss-model
70	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.95	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	Cathepsin L		-4.88	P07711	Pocket1	human	PDB
72	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
73	Nucleocapsid phosphoprotein	N terminal & Monomer	-4.81	QHD43423.2	Pocket3	SARS-CoV-2	PDB
74	ORF7a protein		-4.76	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
75	RAC-gamma serine/threonine-protein kinase		-4.64	Q9Y243	Pocket5	human	PDB
76	Envelope protein	Monomer	-4.55	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	C type lectin domain family 4 member M		-4.41	Q9H2X3	Pocket2	human	PDB

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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