D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200509114832

Job File:Picrop.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	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
2	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.63	P45984	Pocket1	human	Swiss-model
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.61	O76074	Pocket1	human	PDB
4	RNA-dependent RNA polymerase	+RNA & +Mg	-9.6	QHD43415.1	Pocket1	SARS-CoV-2	PDB
5	Papain-like proteinase	Trimer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB
6	Caveolin-2		-9.07	P51636	Pocket1	human	Robetta
7	RAC-alpha serine/threonine-protein kinase		-8.9	P31749	Pocket1	human	PDB
8	Spike protein	Open	-8.83	QHD43416.1	Pocket2	SARS-CoV-2	PDB
9	Uridylate-specific endoribonuclease	Dimer	-8.71	QHD43415.1	Pocket2	SARS-CoV-2	PDB
10	Uridylate-specific endoribonuclease	Monomer	-8.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB
11	Eukaryotic initiation factor 4A-I		-8.68	P60842	Pocket2	human	PDB
12	Nucleocapsid phosphoprotein	N terminal	-8.67	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
13	Complement Component 5	Dimer	-8.64	P01031	Pocket8	human	PDB
14	ADP ribose phosphatase	Dimer	-8.63	QHD43415.1	Pocket2	SARS-CoV-2	PDB
15	ORF1ab 5325-5925 Helicase	Dimer	-8.63	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
16	Spike protein	Closed	-8.62	QHD43416.1	Pocket2	SARS-CoV-2	PDB
17	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.61	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
18	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
19	Glycogen synthase kinase-3 beta		-8.57	P49841	Pocket1	human	PDB
20	ADP ribose phosphatase	Monomer	-8.57	QHD43415.1	Pocket1	SARS-CoV-2	PDB
21	3C-like proteinase	Dimer	-8.56	QHD43415.1	Pocket2	SARS-CoV-2	PDB
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
23	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.5	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
24	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.44	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
25	Dihydroorotate dehydrogenase		-8.34	Q02127	Pocket3	human	PDB
26	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
27	Non-structural protein 2		-8.33	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.26	/	Pocket1	human	PDB
30	Heterogeneous nuclear ribonucleoprotein A1		-8.21	P09651	Pocket1	human	PDB
31	Transmembrane protease serine 2		-8.18	O15393	Pocket2	human	Robetta
32	Spike protein S2 subunit		-8.1	/	Pocket1	SARS-CoV-2	PDB
33	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.05	P53779	Pocket1	human	PDB
34	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.05	P78536	Pocket1	human
35	Non-structural protein 6		-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
36	Spike protein	Closed	-8	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
37	Non-structural protein 4		-7.99	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
38	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
39	Disintegrin and metalloproteinase domain-containing protein 17		-7.95	P78536	Pocket1	human	Swiss-model
40	Complement Component 3		-7.86	P01024	Pocket4	human	PDB
41	RNA-dependent RNA polymerase		-7.85	QHD43415.1	Pocket4	SARS-CoV-2	PDB
42	RAC-beta serine/threonine-protein kinase		-7.84	P31751	Pocket1	human	PDB
43	Tyrosine-protein kinase ABL2		-7.83	P42684	Pocket1	human	PDB
44	Angiotensin converting enzyme 2		-7.83	P59594	Pocket1	human	PDB
45	3C-like proteinase	MD	-7.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
46	Spike protein	Open	-7.77	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
47	Furin		-7.77	P09958	Pocket1	human	PDB
48	AP2-associated protein kinase 1		-7.74	Q2M2I8	Pocket8	human	PDB
49	Envelope protein	Pentamer	-7.74	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
50	Complement Component 5	Monomer	-7.72	P01031	Pocket16	human	PDB
51	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.62	QHD43423.2	Pocket2	SARS-CoV-2	PDB
52	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
53	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-7.51	P45983	Pocket1	human	Swiss-model
54	Cathepsin L		-7.47	P07711	Pocket2	human	PDB
55	3C-like proteinase	Monomer	-7.43	QHD43415.1	Pocket1	SARS-CoV-2	PDB
56	Nucleocapsid phosphoprotein	C terminal	-7.4	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
57	3C-like proteinase	MD	-7.4	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
58	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
59	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
60	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.3	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
61	Non-structural protein 9	Dimer	-7.26	QHD43415.1	Pocket2	SARS-CoV-2	PDB
62	3C-like proteinase	MD	-7.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
63	Calnexin		-7.16	P27824	Pocket4	human	Swiss-model
64	Papain-like protease	Monomer	-7.05	QHD43415.1	Pocket1	SARS-CoV-2	PDB
65	3C-like proteinase	MD	-7	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
66	Calnexin	+Ca	-6.96	P27823	Pocket4	human
67	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.77	QHD43423.2	Pocket1	SARS-CoV-2	PDB
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.68	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	Non-structural protein 9	Monomer	-6.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB
70	Cyclophilin A		-6.52	P62937	Pocket1	human	PDB
71	Spike protein-heptad repeat 1		-6.48	QHD43416.1	Pocket9	SARS-CoV-2	Swiss-model
72	RAC-gamma serine/threonine-protein kinase		-6.44	Q9Y243	Pocket1	human	PDB
73	C type lectin domain family 4 member M		-6.33	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.32	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-5.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.84	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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