D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200521194734

Job File:Rapanone.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	Dihydroorotate dehydrogenase		-8.76	Q02127	Pocket1	human	PDB
2	RNA-dependent RNA polymerase	+RNA & +Mg	-8.73	QHD43415.1	Pocket6	SARS-CoV-2	PDB
3	cGMP-specific 3',5'-cyclic phosphodiesterase		-8.47	O76074	Pocket1	human	PDB
4	Tyrosine-protein kinase ABL2		-8.27	P42684	Pocket1	human	PDB
5	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.27	P45984	Pocket1	human	Swiss-model
6	RAC-alpha serine/threonine-protein kinase		-8.1	P31749	Pocket1	human	PDB
7	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-8.08	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
8	Eukaryotic initiation factor 4A-I		-7.71	P60842	Pocket3	human	PDB
9	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.63	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
10	ADP ribose phosphatase	Monomer	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	PDB
11	ADP ribose phosphatase	Dimer	-7.52	QHD43415.1	Pocket2	SARS-CoV-2	PDB
12	Non-structural protein 2		-7.46	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
13	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-7.31	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
14	Spike protein	Open	-7.23	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
15	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-7.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
16	Nucleocapsid phosphoprotein	N terminal	-7.14	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
17	Complement Component 5	Dimer	-7.11	P01031	Pocket8	human	PDB
18	ORF1ab 5325-5925 Helicase	Dimer	-7.09	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
19	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-7.05	/	Pocket1	human	PDB
20	Spike protein	Closed	-7	QHD43416.1	Pocket4	SARS-CoV-2	PDB
21	Disintegrin and metalloproteinase domain-containing protein 17		-6.98	P78536	Pocket1	human	Swiss-model
22	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.98	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
23	Spike protein	Open	-6.97	QHD43416.1	Pocket7	SARS-CoV-2	PDB
24	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6.94	P45983	Pocket1	human	Swiss-model
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.91	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.91	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
27	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
28	Papain-like proteinase	Trimer	-6.9	QHD43415.1	Pocket1	SARS-CoV-2	PDB
29	Non-structural protein 4		-6.84	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
30	Uridylate-specific endoribonuclease	Monomer	-6.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB
31	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.83	QHD43423.2	Pocket2	SARS-CoV-2	PDB
32	3C-like proteinase	Monomer	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB
33	Uridylate-specific endoribonuclease	Dimer	-6.82	QHD43415.1	Pocket2	SARS-CoV-2	PDB
34	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.81	P78536	Pocket1	human
35	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.69	P53779	Pocket1	human	PDB
36	3C-like proteinase	MD	-6.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
37	Heterogeneous nuclear ribonucleoprotein A1		-6.64	P09651	Pocket1	human	PDB
38	Complement Component 3		-6.63	P01024	Pocket17	human	PDB
39	Angiotensin converting enzyme 2		-6.59	P59594	Pocket1	human	PDB
40	Caveolin-2		-6.52	P51636	Pocket1	human	Robetta
41	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.51	QHD43415.1	Pocket5	SARS-CoV-2	Swiss-model
42	RNA-dependent RNA polymerase		-6.47	QHD43415.1	Pocket4	SARS-CoV-2	PDB
43	RAC-beta serine/threonine-protein kinase		-6.46	P31751	Pocket1	human	PDB
44	3C-like proteinase	MD	-6.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
45	Complement Component 5	Monomer	-6.42	P01031	Pocket8	human	PDB
46	Cyclophilin A		-6.38	P62937	Pocket1	human	PDB
47	Spike protein	Closed	-6.37	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
48	Spike protein-heptad repeat 1		-6.36	QHD43416.1	Pocket5	SARS-CoV-2	Swiss-model
49	Transmembrane protease serine 2		-6.3	O15393	Pocket4	human	Robetta
50	Glycogen synthase kinase-3 beta		-6.28	P49841	Pocket1	human	PDB
51	Papain-like protease	Monomer	-6.24	QHD43415.1	Pocket5	SARS-CoV-2	PDB
52	3C-like proteinase	MD	-6.21	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	Spike protein S2 subunit		-6.14	/	Pocket2	SARS-CoV-2	PDB
54	Non-structural protein 9	Dimer	-6.12	QHD43415.1	Pocket3	SARS-CoV-2	PDB
55	3C-like proteinase	Dimer	-6.1	QHD43415.1	Pocket5	SARS-CoV-2	PDB
56	Furin		-6.08	P09958	Pocket1	human	PDB
57	AP2-associated protein kinase 1		-6.07	Q2M2I8	Pocket3	human	PDB
58	Envelope protein	Pentamer	-6.04	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
59	Non-structural protein 6		-6	QHD43415.1	Pocket5	SARS-CoV-2	Robetta
60	Non-structural protein 9	Monomer	-5.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB
61	Calnexin	+Ca	-5.91	P27823	Pocket4	human
62	Calnexin		-5.85	P27824	Pocket4	human	Swiss-model
63	Cathepsin L		-5.85	P07711	Pocket1	human	PDB
64	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-5.82	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	Nucleocapsid phosphoprotein	C terminal	-5.71	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
66	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
67	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
68	3C-like proteinase	MD	-5.62	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
69	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.55	QHD43423.2	Pocket3	SARS-CoV-2	PDB
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.54	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
71	RAC-gamma serine/threonine-protein kinase		-5.47	Q9Y243	Pocket1	human	PDB
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
73	C type lectin domain family 4 member M		-5.06	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.89	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-4.85	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-4.7	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-4.45	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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