D3Targets-2019-nCoV

D3Docking

Job Title:Z-DEVD-FMK_Targetprediction

Job File:ZDEVDFMK.mol2

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

Molecular Descriptors:Molecular Weight: 667.28
Lipid-Water partition: 1.1
Number of Hydrogen Bond Acceptors: 12
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 20
Number of Heavy Atoms: 47
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 209.57
Druglikeness: Maybe bad

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-8.8	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
2	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-8.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	19
3	Spike protein	Open	-7.99	QHD43416.1	Pocket1	SARS-CoV-2	PDB	9
4	Non-structural protein 2		-7.91	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	24
5	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-7.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	22
6	Envelope protein	Pentamer	-7.68	P0DTC4	Pocket1	SARS-CoV-2	PDB	22
7	ADP ribose phosphatase	Dimer	-7.6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	27
8	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-7.59	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
9	3C-like proteinase	Dimer	-7.56	QHD43415.1	Pocket2	SARS-CoV-2	PDB	14
10	ADP ribose phosphatase	Monomer	-7.55	QHD43415.1	Pocket1	SARS-CoV-2	PDB	30
11	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-7.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
12	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-7.38	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
13	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-7.33	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	10
14	Nucleocapsid phosphoprotein	N terminal	-7.24	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
15	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-7.24	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
16	Nucleocapsid phosphoprotein	N terminal & Tetramer	-7.23	QHD43423.2	Pocket1	SARS-CoV-2	PDB	26
17	Non-structural protein 4		-7.22	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	32
18	Spike protein	Closed	-7.18	QHD43416.1	Pocket2	SARS-CoV-2	PDB	31
19	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.1	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	21
20	Nonstructural protein NS8	Monomer	-7.05	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	18
21	2'-O-Methyltransferase		-6.99	P0DTD1	Pocket1	SARS-CoV-2	PDB	22
22	ORF1ab 5325-5925 Helicase	Dimer	-6.98	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	35
23	Spike protein	Open	-6.95	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	38
24	3C-like proteinase	MD	-6.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	22
25	Papain-like proteinase	Trimer	-6.76	QHD43415.1	Pocket1	SARS-CoV-2	PDB	32
26	Envelope protein	Pentamer	-6.75	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	28
27	RNA-dependent RNA polymerase		-6.74	QHD43415.1	Pocket3	SARS-CoV-2	PDB	23
28	Spike protein S2 subunit		-6.73	/	Pocket1	SARS-CoV-2	PDB	19
29	Spike protein-heptad repeat 1		-6.69	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	7
30	Uridylate-specific endoribonuclease	Monomer	-6.69	QHD43415.1	Pocket1	SARS-CoV-2	PDB	37
31	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.66	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
32	3C-like proteinase	MD	-6.62	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	17
33	Spike protein	Closed	-6.61	QHD43416.1	Pocket10	SARS-CoV-2	Swiss-model	14
34	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-6.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
35	Nucleocapsid phosphoprotein	C terminal	-6.58	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	29
36	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	47
37	Nonstructural protein NS8	Dimer	-6.49	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	11
38	Papain-like protease	Monomer	-6.44	QHD43415.1	Pocket5	SARS-CoV-2	PDB	22
39	3C-like proteinase	MD	-6.43	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	25
40	Uridylate-specific endoribonuclease	Dimer	-6.3	QHD43415.1	Pocket3	SARS-CoV-2	PDB	50
41	3C-like proteinase	MD	-6.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	27
42	3C-like proteinase	Monomer	-6.26	QHD43415.1	Pocket5	SARS-CoV-2	PDB	22
43	Non-structural protein 7 + Non-structural protein 8	Complex	-6.26	P0DTC1	Pocket1	SARS-CoV-2	PDB	32
44	Non-structural protein 6		-6.25	QHD43415.1	Pocket5	SARS-CoV-2	Robetta	23
45	Nucleocapsid phosphoprotein	C terminal & Dimer	-6.22	P0DTC9	Pocket2	SARS-CoV-2	PDB	20
46	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.12	QHD43423.2	Pocket1	SARS-CoV-2	PDB	23
47	Nucleocapsid phosphoprotein	C terminal & Monomer	-6.06	P0DTC9	Pocket1	SARS-CoV-2	PDB	46
48	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.98	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
49	Non-structural protein 9	Dimer	-5.95	QHD43415.1	Pocket3	SARS-CoV-2	PDB	33
50	Non-structural protein 10		-5.91	P0DTC1	Pocket1	SARS-CoV-2	PDB	42
51	Non-structural protein 9	Monomer	-5.67	QHD43415.1	Pocket1	SARS-CoV-2	PDB	38
52	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.67	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	27
53	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-5.59	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	48
54	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.56	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
55	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.25	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	40
56	Envelope protein	Monomer	-5.04	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	29
57	ORF7a protein		-5.04	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	33
58	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-5.03	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	41
59	ORF7a protein		-4.46	P0DTC7	Pocket1	SARS-CoV-2	PDB	63

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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