D3Targets-2019-nCoV

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2019-nCoV

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Job Title:Artemisitene_200325094739

Job File:Conformer3D_Artemisitene.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		-10.32	O76074	Pocket1	human	PDB
2	RAC-alpha serine/threonine-protein kinase		-9.76	P31749	Pocket1	human	PDB
3	Non-structural protein 4		-9.6	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
4	Non-structural protein 2		-9.54	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
5	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
6	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.13	P53779	Pocket1	human	PDB
7	Caveolin-2		-9	P51636	Pocket1	human	Robetta
8	Uridylate-specific endoribonuclease	Dimer	-8.92	QHD43415.1	Pocket3	SARS-CoV-2	PDB
9	Uridylate-specific endoribonuclease	Monomer	-8.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB
10	Nucleocapsid phosphoprotein	N terminal	-8.88	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
11	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.72	P45983	Pocket1	human	Swiss-model
12	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.69	QHD43423.2	Pocket1	SARS-CoV-2	PDB
13	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
15	ORF1ab 5325-5925 Helicase	Dimer	-8.58	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
16	Spike protein	Closed	-8.58	QHD43416.1	Pocket10	SARS-CoV-2	PDB
17	Spike protein	Open	-8.55	QHD43416.1	Pocket2	SARS-CoV-2	PDB
18	Heterogeneous nuclear ribonucleoprotein A1		-8.55	P09651	Pocket1	human	PDB
19	Glycogen synthase kinase-3 beta		-8.5	P49841	Pocket1	human	PDB
20	Non-structural protein 6		-8.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
21	Transmembrane protease serine 2		-8.32	O15393	Pocket3	human	Robetta
22	3C-like proteinase	Dimer	-8.3	QHD43415.1	Pocket1	SARS-CoV-2	PDB
23	AP2-associated protein kinase 1		-8.22	Q2M2I8	Pocket1	human	PDB
24	Eukaryotic initiation factor 4A-I		-8.21	P60842	Pocket3	human	PDB
25	Dihydroorotate dehydrogenase		-8.17	Q02127	Pocket1	human	PDB
26	RAC-beta serine/threonine-protein kinase		-8.12	P31751	Pocket1	human	PDB
27	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
28	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.92	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
30	Envelope protein	Pentamer	-7.81	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
31	Spike protein	Open	-7.79	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.78	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
33	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.71	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
34	ADP ribose phosphatase	Dimer	-7.67	QHD43415.1	Pocket3	SARS-CoV-2	PDB
35	3C-like proteinase	MD	-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.53	P78536	Pocket1	human
37	Furin		-7.52	P09958	Pocket1	human	PDB
38	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.5	/	Pocket1	human	PDB
39	Non-structural protein 9	Dimer	-7.49	QHD43415.1	Pocket2	SARS-CoV-2	PDB
40	ADP ribose phosphatase	Monomer	-7.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB
41	Tyrosine-protein kinase ABL2		-7.47	P42684	Pocket1	human	PDB
42	Disintegrin and metalloproteinase domain-containing protein 17		-7.44	P78536	Pocket1	human	Swiss-model
43	Spike protein	Closed	-7.43	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
44	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Nucleocapsid phosphoprotein	C terminal	-7.39	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
46	Spike protein S2 subunit		-7.3	/	Pocket1	SARS-CoV-2	PDB
47	Angiotensin converting enzyme 2		-7.28	P59594	Pocket4	human	PDB
48	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.27	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
49	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.13	P45984	Pocket1	human	Swiss-model
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.06	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
51	3C-like proteinase	MD	-7.04	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
52	Cathepsin L		-7.03	P07711	Pocket2	human	PDB
53	Cyclophilin A		-6.98	P62937	Pocket1	human	PDB
54	Calnexin		-6.95	P27824	Pocket4	human	Swiss-model
55	3C-like proteinase	Monomer	-6.92	QHD43415.1	Pocket2	SARS-CoV-2	PDB
56	RAC-gamma serine/threonine-protein kinase		-6.91	Q9Y243	Pocket1	human	PDB
57	Spike protein-heptad repeat 1		-6.84	QHD43416.1	Pocket11	SARS-CoV-2	Swiss-model
58	3C-like proteinase	MD	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	3C-like proteinase	MD	-6.75	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Calnexin	+Ca	-6.52	P27823	Pocket4	human
61	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-6.42	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
62	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.28	QHD43423.2	Pocket3	SARS-CoV-2	PDB
64	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.25	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
65	C type lectin domain family 4 member M		-6.03	Q9H2X3	Pocket2	human	PDB
66	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.94	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
67	Non-structural protein 9	Monomer	-5.89	QHD43415.1	Pocket1	SARS-CoV-2	PDB
68	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Envelope protein	Monomer	-5.58	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
70	ORF7a protein		-5.3	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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