D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200512144739

Job File:1.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	cGMP-specific 3',5'-cyclic phosphodiesterase		-12.54	O76074	Pocket1	human	PDB
2	RAC-alpha serine/threonine-protein kinase		-11.79	P31749	Pocket1	human	PDB
3	Dihydroorotate dehydrogenase		-11.61	Q02127	Pocket1	human	PDB
4	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
5	Non-structural protein 4		-11.19	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
7	ORF1ab 5325-5925 Helicase	Dimer	-10.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	RNA-dependent RNA polymerase	+RNA & +Mg	-10.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB
9	Tyrosine-protein kinase ABL2		-10.47	P42684	Pocket1	human	PDB
10	3C-like proteinase	Dimer	-10.35	QHD43415.1	Pocket2	SARS-CoV-2	PDB
11	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.34	P53779	Pocket1	human	PDB
12	Complement Component 5	Dimer	-10.28	P01031	Pocket1	human	PDB
13	Papain-like proteinase	Trimer	-10.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB
14	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
15	Uridylate-specific endoribonuclease	Monomer	-10.04	QHD43415.1	Pocket1	SARS-CoV-2	PDB
16	Spike protein	Closed	-10.04	QHD43416.1	Pocket18	SARS-CoV-2	PDB
17	Spike protein	Open	-10.03	QHD43416.1	Pocket8	SARS-CoV-2	PDB
18	Complement Component 5	Monomer	-10.02	P01031	Pocket1	human	PDB
19	Uridylate-specific endoribonuclease	Dimer	-10.01	QHD43415.1	Pocket2	SARS-CoV-2	PDB
20	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.93	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	Caveolin-2		-9.83	P51636	Pocket1	human	Robetta
23	Non-structural protein 2		-9.82	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
24	Nucleocapsid phosphoprotein	N terminal	-9.81	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
25	Glycogen synthase kinase-3 beta		-9.74	P49841	Pocket1	human	PDB
26	Eukaryotic initiation factor 4A-I		-9.73	P60842	Pocket2	human	PDB
27	Complement Component 3		-9.73	P01024	Pocket1	human	PDB
28	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.68	P45984	Pocket1	human	Swiss-model
29	RNA-dependent RNA polymerase		-9.61	QHD43415.1	Pocket5	SARS-CoV-2	PDB
30	RAC-beta serine/threonine-protein kinase		-9.6	P31751	Pocket1	human	PDB
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.59	/	Pocket1	human	PDB
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.46	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
33	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.44	QHD43423.2	Pocket1	SARS-CoV-2	PDB
34	AP2-associated protein kinase 1		-9.42	Q2M2I8	Pocket1	human	PDB
35	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	3C-like proteinase	MD	-9.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	3C-like proteinase	MD	-9.37	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
39	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	Angiotensin converting enzyme 2		-9.25	P59594	Pocket1	human	PDB
41	ADP ribose phosphatase	Monomer	-9.2	QHD43415.1	Pocket1	SARS-CoV-2	PDB
42	ADP ribose phosphatase	Dimer	-9.2	QHD43415.1	Pocket2	SARS-CoV-2	PDB
43	Heterogeneous nuclear ribonucleoprotein A1		-9.19	P09651	Pocket1	human	PDB
44	Transmembrane protease serine 2		-9.17	O15393	Pocket1	human	Robetta
45	Furin		-9.16	P09958	Pocket1	human	PDB
46	Spike protein S2 subunit		-9.16	/	Pocket1	SARS-CoV-2	PDB
47	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.16	P45983	Pocket3	human	Swiss-model
48	3C-like proteinase	MD	-9.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
49	Spike protein	Closed	-9.1	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
50	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.04	P78536	Pocket1	human
51	Nucleocapsid phosphoprotein	C terminal	-8.96	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
52	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	Disintegrin and metalloproteinase domain-containing protein 17		-8.8	P78536	Pocket1	human	Swiss-model
54	Envelope protein	Pentamer	-8.79	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
55	Spike protein	Open	-8.69	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
56	Cyclophilin A		-8.68	P62937	Pocket1	human	PDB
57	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	3C-like proteinase	MD	-8.01	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	Spike protein-heptad repeat 1		-8	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
60	RAC-gamma serine/threonine-protein kinase		-7.98	Q9Y243	Pocket1	human	PDB
61	Calnexin	+Ca	-7.98	P27823	Pocket2	human
62	Non-structural protein 6		-7.95	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
63	Cathepsin L		-7.92	P07711	Pocket1	human	PDB
64	3C-like proteinase	Monomer	-7.91	QHD43415.1	Pocket1	SARS-CoV-2	PDB
65	Calnexin		-7.69	P27824	Pocket1	human	Swiss-model
66	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.64	QHD43423.2	Pocket3	SARS-CoV-2	PDB
67	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Papain-like protease	Monomer	-7.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.37	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	Non-structural protein 9	Dimer	-7.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB
73	Non-structural protein 9	Monomer	-7.21	QHD43415.1	Pocket1	SARS-CoV-2	PDB
74	C type lectin domain family 4 member M		-7.1	Q9H2X3	Pocket1	human	PDB
75	Envelope protein	Monomer	-6.61	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.94	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.81	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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