D3Targets-2019-nCoV

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2019-nCoV

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Job Title:Asperglaucide_200325094739

Job File:Conformer3D_Asperglaucide.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	RAC-alpha serine/threonine-protein kinase		-10.03	P31749	Pocket1	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.96	O76074	Pocket1	human	PDB
3	Dihydroorotate dehydrogenase		-9.76	Q02127	Pocket1	human	PDB
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
5	ADP ribose phosphatase	Dimer	-9.45	QHD43415.1	Pocket2	SARS-CoV-2	PDB
6	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.42	P45984	Pocket1	human	Swiss-model
7	Glycogen synthase kinase-3 beta		-9.35	P49841	Pocket1	human	PDB
8	Spike protein	Open	-9.34	QHD43416.1	Pocket10	SARS-CoV-2	PDB
9	ADP ribose phosphatase	Monomer	-9.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB
10	Angiotensin converting enzyme 2		-9.16	P59594	Pocket1	human	PDB
11	Non-structural protein 2		-9.11	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
12	Non-structural protein 4		-9.09	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
13	Spike protein	Closed	-9.06	QHD43416.1	Pocket6	SARS-CoV-2	PDB
14	Nucleocapsid phosphoprotein	N terminal	-9.04	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
15	Caveolin-2		-8.98	P51636	Pocket1	human	Robetta
16	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.96	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	ORF1ab 5325-5925 Helicase	Dimer	-8.91	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
18	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.89	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
19	3C-like proteinase	Dimer	-8.84	QHD43415.1	Pocket2	SARS-CoV-2	PDB
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.84	P53779	Pocket1	human	PDB
21	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.76	P45983	Pocket1	human	Swiss-model
24	Uridylate-specific endoribonuclease	Dimer	-8.67	QHD43415.1	Pocket3	SARS-CoV-2	PDB
25	Envelope protein	Pentamer	-8.61	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
26	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.6	/	Pocket1	human	PDB
27	Heterogeneous nuclear ribonucleoprotein A1		-8.56	P09651	Pocket1	human	PDB
28	Non-structural protein 6		-8.4	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
29	Non-structural protein 9	Monomer	-8.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB
30	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.32	QHD43423.2	Pocket2	SARS-CoV-2	PDB
31	3C-like proteinase	MD	-8.31	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.27	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
33	Non-structural protein 9	Dimer	-8.24	QHD43415.1	Pocket3	SARS-CoV-2	PDB
34	Spike protein	Open	-8.23	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
35	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.22	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
36	Tyrosine-protein kinase ABL2		-8.19	P42684	Pocket1	human	PDB
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.18	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
38	AP2-associated protein kinase 1		-8.13	Q2M2I8	Pocket5	human	PDB
39	Spike protein	Closed	-8.13	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
40	Transmembrane protease serine 2		-8.11	O15393	Pocket1	human	Robetta
41	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.08	P78536	Pocket1	human
42	Nucleocapsid phosphoprotein	C terminal	-8.04	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
43	Disintegrin and metalloproteinase domain-containing protein 17		-7.95	P78536	Pocket1	human	Swiss-model
44	RAC-beta serine/threonine-protein kinase		-7.94	P31751	Pocket1	human	PDB
45	Eukaryotic initiation factor 4A-I		-7.93	P60842	Pocket2	human	PDB
46	Spike protein-heptad repeat 1		-7.92	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
47	Spike protein S2 subunit		-7.81	/	Pocket1	SARS-CoV-2	PDB
48	Cyclophilin A		-7.76	P62937	Pocket1	human	PDB
49	Uridylate-specific endoribonuclease	Monomer	-7.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB
50	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.65	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
51	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.39	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
54	3C-like proteinase	Monomer	-7.28	QHD43415.1	Pocket2	SARS-CoV-2	PDB
55	RAC-gamma serine/threonine-protein kinase		-7.18	Q9Y243	Pocket1	human	PDB
56	Furin		-7.1	P09958	Pocket1	human	PDB
57	3C-like proteinase	MD	-7.03	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
58	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.03	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
59	Cathepsin L		-7	P07711	Pocket2	human	PDB
60	Calnexin	+Ca	-6.99	P27823	Pocket4	human
61	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.99	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
62	Calnexin		-6.74	P27824	Pocket5	human	Swiss-model
63	3C-like proteinase	MD	-6.72	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-6.71	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.67	QHD43423.2	Pocket1	SARS-CoV-2	PDB
66	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.22	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	C type lectin domain family 4 member M		-6.19	Q9H2X3	Pocket1	human	PDB
68	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Envelope protein	Monomer	-6.12	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
70	ORF7a protein		-4.66	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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