D3Targets-2019-nCoV

D3Docking

Job Title:walrycinB_targetprediction

Job File:walrycinB.mol2

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

Molecular Descriptors:Molecular Weight: 344.13
Lipid-Water partition: -0.8
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 24
Number of Aliphatic Rings of a Molecular: 2
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 77.91
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
2	Nonstructural protein NS8	Dimer	-9.66	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
3	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.55	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
4	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.53	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
5	ADP ribose phosphatase	Dimer	-9.4	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
6	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	2
7	Uridylate-specific endoribonuclease	Dimer	-9.18	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
8	Uridylate-specific endoribonuclease	Monomer	-9.18	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
9	Envelope protein	Pentamer	-9.17	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
10	ADP ribose phosphatase	Monomer	-9.17	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
11	Non-structural protein 4		-9.13	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
12	Spike protein	Closed	-8.93	QHD43416.1	Pocket1	SARS-CoV-2	PDB	2
13	Non-structural protein 2		-8.92	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	12
14	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.88	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
15	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.87	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	3
16	3C-like proteinase	Monomer	-8.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
17	Nucleocapsid phosphoprotein	N terminal	-8.83	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
18	Envelope protein	Pentamer	-8.76	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
19	Spike protein	Open	-8.75	QHD43416.1	Pocket2	SARS-CoV-2	PDB	5
20	Papain-like proteinase	Trimer	-8.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	5
21	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.68	P0DTC9	Pocket1	SARS-CoV-2	PDB	5
22	Spike protein	Closed	-8.56	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	1
23	RNA-dependent RNA polymerase	+RNA & +Mg	-8.52	QHD43415.1	Pocket6	SARS-CoV-2	PDB	18
24	2'-O-Methyltransferase		-8.51	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
25	3C-like proteinase	Dimer	-8.48	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
26	Non-structural protein 6		-8.36	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	2
27	Spike protein S2 subunit		-8.36	/	Pocket1	SARS-CoV-2	PDB	3
28	ORF1ab 5325-5925 Helicase	Dimer	-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	5
29	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
30	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.2	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
31	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.16	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	13
32	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.09	QHD43423.2	Pocket1	SARS-CoV-2	PDB	13
33	3C-like proteinase	MD	-8.04	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
34	RNA-dependent RNA polymerase		-8.01	QHD43415.1	Pocket19	SARS-CoV-2	PDB	2
35	Non-structural protein 9	Dimer	-8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
36	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.96	P0DTD1	Pocket4	SARS-CoV-2	Molecular Dynamics	3
37	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.91	P0DTC9	Pocket3	SARS-CoV-2	PDB	2
38	Papain-like protease	Monomer	-7.74	QHD43415.1	Pocket5	SARS-CoV-2	PDB	3
39	3C-like proteinase	MD	-7.74	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	11
40	3C-like proteinase	MD	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
41	Non-structural protein 7 + Non-structural protein 8	Complex	-7.68	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
42	Non-structural protein 10		-7.67	P0DTC1	Pocket1	SARS-CoV-2	PDB	5
43	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-7.67	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	1
44	3C-like proteinase	MD	-7.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
45	Nonstructural protein NS8	Monomer	-7.57	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	6
46	Spike protein	Open	-7.55	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	6
47	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.48	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
48	Nucleocapsid phosphoprotein	C terminal	-7.46	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	13
49	Spike protein-heptad repeat 1		-7.35	QHD43416.1	Pocket2	SARS-CoV-2	Swiss-model	3
50	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.29	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
51	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.92	QHD43423.2	Pocket1	SARS-CoV-2	PDB	5
52	Non-structural protein 9	Monomer	-6.85	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
53	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-6.74	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	12
54	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-6.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
55	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.62	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	4
56	ORF7a protein		-6.44	P0DTC7	Pocket1	SARS-CoV-2	PDB	7
57	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
58	Envelope protein	Monomer	-6.13	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	5
59	ORF7a protein		-5.57	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	13

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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