D3Targets-2019-nCoV

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2019-nCoV

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Job Title:emodin-docking

Job File:MOL002247.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	Eukaryotic initiation factor 4A-I		-13.56	P60842	Pocket2	human	PDB
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-13.32	O76074	Pocket1	human	PDB
3	RAC-alpha serine/threonine-protein kinase		-12.98	P31749	Pocket1	human	PDB
4	Dihydroorotate dehydrogenase		-12.78	Q02127	Pocket1	human	PDB
5	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-12.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
6	Non-structural protein 4		-11.57	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
7	RNA-dependent RNA polymerase	+RNA & +Mg	-11.51	QHD43415.1	Pocket6	SARS-CoV-2	PDB
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-11.36	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
9	Glycogen synthase kinase-3 beta		-11.2	P49841	Pocket1	human	PDB
10	Spike protein	Open	-10.87	QHD43416.1	Pocket2	SARS-CoV-2	PDB
11	Nucleocapsid phosphoprotein	N terminal	-10.82	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
12	Uridylate-specific endoribonuclease	Monomer	-10.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-10.76	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
14	Complement Component 5	Dimer	-10.76	P01031	Pocket1	human	PDB
15	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-10.69	P45983	Pocket1	human	Swiss-model
16	Papain-like proteinase	Trimer	-10.68	QHD43415.1	Pocket1	SARS-CoV-2	PDB
17	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-10.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
18	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-10.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
19	Complement Component 5	Monomer	-10.56	P01031	Pocket1	human	PDB
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-10.56	P53779	Pocket1	human	PDB
21	Uridylate-specific endoribonuclease	Dimer	-10.53	QHD43415.1	Pocket2	SARS-CoV-2	PDB
22	3C-like proteinase	MD	-10.52	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
23	AP2-associated protein kinase 1		-10.47	Q2M2I8	Pocket1	human	PDB
24	Spike protein	Closed	-10.39	QHD43416.1	Pocket2	SARS-CoV-2	PDB
25	Heterogeneous nuclear ribonucleoprotein A1		-10.35	P09651	Pocket1	human	PDB
26	Nucleocapsid phosphoprotein	N terminal & Tetramer	-10.34	QHD43423.2	Pocket15	SARS-CoV-2	PDB
27	Spike protein S2 subunit		-10.33	/	Pocket1	SARS-CoV-2	PDB
28	3C-like proteinase	Dimer	-10.3	QHD43415.1	Pocket2	SARS-CoV-2	PDB
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-10.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
30	3C-like proteinase	MD	-10.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
31	RAC-beta serine/threonine-protein kinase		-10.25	P31751	Pocket1	human	PDB
32	Non-structural protein 2		-10.2	QHD43415.1	Pocket3	SARS-CoV-2	Robetta
33	Transmembrane protease serine 2		-10.18	O15393	Pocket1	human	Robetta
34	Tyrosine-protein kinase ABL2		-10.17	P42684	Pocket1	human	PDB
35	Spike protein	Open	-10.08	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
36	RNA-dependent RNA polymerase		-10.08	QHD43415.1	Pocket4	SARS-CoV-2	PDB
37	ORF1ab 5325-5925 Helicase	Dimer	-9.97	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
38	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-9.94	P45984	Pocket1	human	Swiss-model
39	Spike protein	Closed	-9.9	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model
40	Furin		-9.89	P09958	Pocket1	human	PDB
41	Envelope protein	Pentamer	-9.87	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
42	Angiotensin converting enzyme 2		-9.81	P59594	Pocket1	human	PDB
43	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-9.76	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
44	Caveolin-2		-9.75	P51636	Pocket1	human	Robetta
45	ADP ribose phosphatase	Dimer	-9.72	QHD43415.1	Pocket3	SARS-CoV-2	PDB
46	Complement Component 3		-9.68	P01024	Pocket1	human	PDB
47	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.63	/	Pocket1	human	PDB
48	Cyclophilin A		-9.6	P62937	Pocket1	human	PDB
49	3C-like proteinase	MD	-9.59	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
50	Cathepsin L		-9.58	P07711	Pocket2	human	PDB
51	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.58	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
52	3C-like proteinase	MD	-9.46	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
53	ADP ribose phosphatase	Monomer	-9.41	QHD43415.1	Pocket1	SARS-CoV-2	PDB
54	3C-like proteinase	Monomer	-9.33	QHD43415.1	Pocket5	SARS-CoV-2	PDB
55	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
56	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.07	P78536	Pocket1	human
57	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
58	Nucleocapsid phosphoprotein	C terminal	-8.88	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model
59	Papain-like protease	Monomer	-8.83	QHD43415.1	Pocket1	SARS-CoV-2	PDB
60	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-8.81	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
61	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.79	QHD43423.2	Pocket1	SARS-CoV-2	PDB
62	Disintegrin and metalloproteinase domain-containing protein 17		-8.76	P78536	Pocket1	human	Swiss-model
63	RAC-gamma serine/threonine-protein kinase		-8.62	Q9Y243	Pocket1	human	PDB
64	Non-structural protein 9	Dimer	-8.57	QHD43415.1	Pocket2	SARS-CoV-2	PDB
65	Spike protein-heptad repeat 1		-8.52	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model
66	Calnexin		-8.44	P27824	Pocket4	human	Swiss-model
67	Non-structural protein 6		-8.29	QHD43415.1	Pocket1	SARS-CoV-2	Robetta
68	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-8.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
69	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.17	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
70	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-8.04	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model
71	Calnexin	+Ca	-8.03	P27823	Pocket2	human
72	Non-structural protein 9	Monomer	-7.95	QHD43415.1	Pocket1	SARS-CoV-2	PDB
73	C type lectin domain family 4 member M		-7.79	Q9H2X3	Pocket1	human	PDB
74	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-7.69	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model
75	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model
76	Envelope protein	Monomer	-7.36	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model
77	ORF7a protein		-6.61	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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