D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200327165659

Job File:Buckminsterfullerene.mol

File Link:download

Note:
The 'pml' files in the result should be opened inPyMOL2.

Score:export to excel

Rank	Target Full Name	State	ProteinID	Pocket	Organism	Model Source
1	Transmembrane protease serine 2		O15393	Pocket1	human	Robetta
2	Caveolin-2		P51636	Pocket1	human	Robetta
3	Non-structural protein 2		QHD43415.1	Pocket1	SARS-CoV-2	Robetta
4	Non-structural protein 4		QHD43415.1	Pocket1	SARS-CoV-2	Robetta
5	Non-structural protein 6		QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	Glycogen synthase kinase-3 beta		P49841	Pocket1	human	PDB
7	Calnexin		P27824	Pocket1	human	Swiss-model
8	Calnexin	+Ca	P27823	Pocket1	human
9	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		P53779	Pocket1	human	PDB
10	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
11	Angiotensin converting enzyme 2		P59594	Pocket1	human	PDB
12	Heterogeneous nuclear ribonucleoprotein A1		P09651	Pocket1	human	PDB
13	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	C type lectin domain family 4 member M		Q9H2X3	Pocket1	human	PDB
15	ORF7a protein		QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model
16	ORF1ab polyprotein 3860-3942 Non-structural protein 7		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
18	3C-like proteinase	MD	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
19	3C-like proteinase	MD	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
20	3C-like proteinase	MD	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
21	3C-like proteinase	MD	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
22	ORF1ab polyprotein 3943-4140 Non-structural protein 8		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
23	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		P45983	Pocket1	human	Swiss-model
24	Nucleocapsid phosphoprotein	C terminal	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
25	cGMP-specific 3',5'-cyclic phosphodiesterase		O76074	Pocket1	human	PDB
26	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
27	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
28	Disintegrin and metalloproteinase domain-containing protein 17		P78536	Pocket1	human	Swiss-model
29	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	P78536	Pocket1	human
30	Envelope protein	Monomer	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
31	Nucleocapsid phosphoprotein	N terminal	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
32	RAC-gamma serine/threonine-protein kinase		Q9Y243	Pocket1	human	PDB
33	Cathepsin L		P07711	Pocket1	human	PDB
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	RAC-beta serine/threonine-protein kinase		P31751	Pocket1	human	PDB
37	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	Tyrosine-protein kinase ABL2		P42684	Pocket1	human	PDB
39	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		P45984	Pocket1	human	Swiss-model
40	RAC-alpha serine/threonine-protein kinase		P31749	Pocket1	human	PDB
41	Dihydroorotate dehydrogenase		Q02127	Pocket1	human	PDB
42	Cyclophilin A		P62937	Pocket1	human	PDB
43	Furin		P09958	Pocket1	human	PDB
44	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	ORF1ab polyprotein 4254-4392 Non-structural protein 10		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	3C-like proteinase	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
47	AP2-associated protein kinase 1		Q2M2I8	Pocket1	human	PDB
48	Envelope protein	Pentamer	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
49	Spike protein	Closed	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
50	Spike protein	Open	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
51	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	Eukaryotic initiation factor 4A-I		P60842	Pocket1	human	PDB
53	Spike protein-heptad repeat 1		QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
54	ORF1ab polyprotein 5325-5925 Helicase	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
55	ORF1ab 5325-5925 Helicase	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Spike protein S2 subunit		/	Pocket1	SARS-CoV-2	PDB
57	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
58	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		/	Pocket1	human	PDB
60	Spike protein	Closed	QHD43416.1	Pocket1	SARS-CoV-2	PDB
61	Spike protein	Open	QHD43416.1	Pocket1	SARS-CoV-2	PDB
62	Nucleocapsid phosphoprotein	N terminal & Monomer	QHD43423.2	Pocket1	SARS-CoV-2	PDB
63	Nucleocapsid phosphoprotein	N terminal & Tetramer	QHD43423.2	Pocket1	SARS-CoV-2	PDB
64	Uridylate-specific endoribonuclease	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
65	Uridylate-specific endoribonuclease	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
66	ADP ribose phosphatase	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
67	ADP ribose phosphatase	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
68	Non-structural protein 9	Monomer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
69	Non-structural protein 9	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	3C-like proteinase	Dimer	QHD43415.1	Pocket1	SARS-CoV-2	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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