D3Targets-2019-nCoV

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2019-nCoV

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Job Title:title_200512155020

Job File:triptolide.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	RAC-alpha serine/threonine-protein kinase		-10.41	P31749	Pocket1	human	PDB
2	Spike protein	Open	-9.89	QHD43416.1	Pocket2	SARS-CoV-2	PDB
3	Spike protein	Closed	-9.85	QHD43416.1	Pocket2	SARS-CoV-2	PDB
4	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
5	Non-structural protein 4		-9.5	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
6	Uridylate-specific endoribonuclease	Dimer	-9.44	QHD43415.1	Pocket3	SARS-CoV-2	PDB
7	cGMP-specific 3',5'-cyclic phosphodiesterase		-9.33	O76074	Pocket1	human	PDB
8	RNA-dependent RNA polymerase	+RNA & +Mg	-9.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
9	Uridylate-specific endoribonuclease	Monomer	-9.28	QHD43415.1	Pocket1	SARS-CoV-2	PDB
10	Complement Component 5	Monomer	-9.26	P01031	Pocket1	human	PDB
11	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
12	Non-structural protein 2		-9.24	QHD43415.1	Pocket4	SARS-CoV-2	Robetta
13	3C-like proteinase	Dimer	-9.14	QHD43415.1	Pocket1	SARS-CoV-2	PDB
14	Glycogen synthase kinase-3 beta		-9.13	P49841	Pocket1	human	PDB
15	Nucleocapsid phosphoprotein	N terminal	-9.09	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
16	Complement Component 5	Dimer	-9.06	P01031	Pocket1	human	PDB
17	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
18	Eukaryotic initiation factor 4A-I		-9.01	P60842	Pocket2	human	PDB
19	Papain-like proteinase	Trimer	-9	QHD43415.1	Pocket1	SARS-CoV-2	PDB
20	ADP ribose phosphatase	Dimer	-8.9	QHD43415.1	Pocket2	SARS-CoV-2	PDB
21	RAC-beta serine/threonine-protein kinase		-8.88	P31751	Pocket1	human	PDB
22	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.86	P45983	Pocket1	human	Swiss-model
23	Spike protein S2 subunit		-8.85	/	Pocket1	SARS-CoV-2	PDB
24	ADP ribose phosphatase	Monomer	-8.84	QHD43415.1	Pocket1	SARS-CoV-2	PDB
25	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.82	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
26	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.82	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
27	Caveolin-2		-8.79	P51636	Pocket1	human	Robetta
28	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.73	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
30	Angiotensin converting enzyme 2		-8.7	P59594	Pocket1	human	PDB
31	Complement Component 3		-8.68	P01024	Pocket1	human	PDB
32	Transmembrane protease serine 2		-8.68	O15393	Pocket1	human	Robetta
33	Tyrosine-protein kinase ABL2		-8.64	P42684	Pocket1	human	PDB
34	Spike protein	Closed	-8.61	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
35	ORF1ab 5325-5925 Helicase	Dimer	-8.61	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
36	Dihydroorotate dehydrogenase		-8.58	Q02127	Pocket1	human	PDB
37	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.55	/	Pocket1	human	PDB
38	Furin		-8.45	P09958	Pocket4	human	PDB
39	3C-like proteinase	MD	-8.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
40	Envelope protein	Pentamer	-8.39	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
41	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-8.34	P53779	Pocket1	human	PDB
42	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-8.3	P78536	Pocket1	human
43	AP2-associated protein kinase 1		-8.27	Q2M2I8	Pocket1	human	PDB
44	RNA-dependent RNA polymerase		-8.23	QHD43415.1	Pocket4	SARS-CoV-2	PDB
45	Disintegrin and metalloproteinase domain-containing protein 17		-8.2	P78536	Pocket1	human	Swiss-model
46	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.18	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
47	Non-structural protein 9	Dimer	-8.17	QHD43415.1	Pocket2	SARS-CoV-2	PDB
48	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
49	Spike protein	Open	-8.04	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
50	Calnexin	+Ca	-8.04	P27823	Pocket4	human
51	3C-like proteinase	MD	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
52	Calnexin		-8.03	P27824	Pocket4	human	Swiss-model
53	Heterogeneous nuclear ribonucleoprotein A1		-7.89	P09651	Pocket1	human	PDB
54	3C-like proteinase	MD	-7.87	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
55	3C-like proteinase	MD	-7.84	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model
56	Non-structural protein 6		-7.83	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
57	Nucleocapsid phosphoprotein	C terminal	-7.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
58	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.82	QHD43423.2	Pocket11	SARS-CoV-2	PDB
59	3C-like proteinase	Monomer	-7.68	QHD43415.1	Pocket2	SARS-CoV-2	PDB
60	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.64	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model
61	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.6	P45984	Pocket1	human	Swiss-model
62	Spike protein-heptad repeat 1		-7.49	QHD43416.1	Pocket7	SARS-CoV-2	Swiss-model
63	Cathepsin L		-7.43	P07711	Pocket2	human	PDB
64	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.32	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
65	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.32	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
66	Cyclophilin A		-7.27	P62937	Pocket1	human	PDB
67	Papain-like protease	Monomer	-7.21	QHD43415.1	Pocket7	SARS-CoV-2	PDB
68	RAC-gamma serine/threonine-protein kinase		-7.17	Q9Y243	Pocket3	human	PDB
69	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
70	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.82	QHD43423.2	Pocket1	SARS-CoV-2	PDB
71	Non-structural protein 9	Monomer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB
72	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.41	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
73	C type lectin domain family 4 member M		-6.41	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.4	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-5.7	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-5.57	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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