D3Targets-2019-nCoV

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2019-nCoV

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D3Docking

Job Title:title_200522144237

Job File:MOL003353.mol2

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		-11.28	O76074	Pocket1	human	PDB
2	RAC-alpha serine/threonine-protein kinase		-10.75	P31749	Pocket1	human	PDB
3	Dihydroorotate dehydrogenase		-10.65	Q02127	Pocket1	human	PDB
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-10.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
5	RNA-dependent RNA polymerase	+RNA & +Mg	-10.12	QHD43415.1	Pocket6	SARS-CoV-2	PDB
6	Heterogeneous nuclear ribonucleoprotein A1		-9.78	P09651	Pocket2	human	PDB
7	Caveolin-2		-9.75	P51636	Pocket1	human	Robetta
8	Non-structural protein 2		-9.75	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
9	Non-structural protein 4		-9.71	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
10	RAC-beta serine/threonine-protein kinase		-9.63	P31751	Pocket1	human	PDB
11	Spike protein	Closed	-9.49	QHD43416.1	Pocket18	SARS-CoV-2	PDB
12	Glycogen synthase kinase-3 beta		-9.49	P49841	Pocket1	human	PDB
13	Complement Component 5	Monomer	-9.41	P01031	Pocket1	human	PDB
14	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.38	P53779	Pocket1	human	PDB
15	ORF1ab 5325-5925 Helicase	Dimer	-9.35	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.35	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
17	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.34	P45983	Pocket1	human	Swiss-model
18	Papain-like proteinase	Trimer	-9.31	QHD43415.1	Pocket3	SARS-CoV-2	PDB
19	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.29	QHD43423.2	Pocket1	SARS-CoV-2	PDB
20	Complement Component 5	Dimer	-9.29	P01031	Pocket5	human	PDB
21	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	Spike protein	Open	-9.25	QHD43416.1	Pocket6	SARS-CoV-2	PDB
23	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.24	P45984	Pocket1	human	Swiss-model
24	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.22	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
25	Spike protein	Closed	-9.21	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
26	AP2-associated protein kinase 1		-9.21	Q2M2I8	Pocket1	human	PDB
27	Nucleocapsid phosphoprotein	N terminal	-9.2	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
28	ADP ribose phosphatase	Monomer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB
29	Cathepsin L		-9.19	P07711	Pocket2	human	PDB
30	ADP ribose phosphatase	Dimer	-9.19	QHD43415.1	Pocket2	SARS-CoV-2	PDB
31	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.09	/	Pocket1	human	PDB
32	Eukaryotic initiation factor 4A-I		-9.07	P60842	Pocket2	human	PDB
33	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.94	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
34	Tyrosine-protein kinase ABL2		-8.93	P42684	Pocket1	human	PDB
35	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.86	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
37	Uridylate-specific endoribonuclease	Dimer	-8.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB
38	Uridylate-specific endoribonuclease	Monomer	-8.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB
39	Spike protein	Open	-8.79	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
40	Calnexin		-8.71	P27824	Pocket4	human	Swiss-model
41	Transmembrane protease serine 2		-8.64	O15393	Pocket2	human	Robetta
42	Cyclophilin A		-8.64	P62937	Pocket1	human	PDB
43	Complement Component 3		-8.6	P01024	Pocket1	human	PDB
44	Nucleocapsid phosphoprotein	C terminal	-8.57	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
45	Furin		-8.56	P09958	Pocket1	human	PDB
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
47	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.51	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
48	3C-like proteinase	Dimer	-8.5	QHD43415.1	Pocket2	SARS-CoV-2	PDB
49	Spike protein S2 subunit		-8.39	/	Pocket1	SARS-CoV-2	PDB
50	Non-structural protein 6		-8.38	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
51	Calnexin	+Ca	-8.28	P27823	Pocket4	human
52	RAC-gamma serine/threonine-protein kinase		-8.23	Q9Y243	Pocket1	human	PDB
53	3C-like proteinase	MD	-8.21	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
54	3C-like proteinase	MD	-8.15	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
55	Angiotensin converting enzyme 2		-8.14	P59594	Pocket1	human	PDB
56	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.07	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
57	RNA-dependent RNA polymerase		-8.04	QHD43415.1	Pocket2	SARS-CoV-2	PDB
58	Envelope protein	Pentamer	-7.98	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
59	3C-like proteinase	MD	-7.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-7.59	P78536	Pocket1	human
61	Disintegrin and metalloproteinase domain-containing protein 17		-7.54	P78536	Pocket1	human	Swiss-model
62	3C-like proteinase	MD	-7.5	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
63	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
64	Non-structural protein 9	Dimer	-7.41	QHD43415.1	Pocket2	SARS-CoV-2	PDB
65	Papain-like protease	Monomer	-7.4	QHD43415.1	Pocket5	SARS-CoV-2	PDB
66	Non-structural protein 9	Monomer	-7.33	QHD43415.1	Pocket1	SARS-CoV-2	PDB
67	Spike protein-heptad repeat 1		-7.29	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model
68	3C-like proteinase	Monomer	-7.29	QHD43415.1	Pocket5	SARS-CoV-2	PDB
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-7.25	QHD43423.2	Pocket1	SARS-CoV-2	PDB
70	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
71	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	Envelope protein	Monomer	-6.45	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
76	C type lectin domain family 4 member M		-6.36	Q9H2X3	Pocket2	human	PDB
77	ORF7a protein		-5.71	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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