D3Targets-2019-nCoV

D3Docking

Job Title:title_220806094059

Job File:Luteilin.mol2

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

Molecular Descriptors:Molecular Weight: 286.05
Lipid-Water partition: 2.28
Number of Hydrogen Bond Acceptors: 6
Number of Hydrogen Bond Donors: 4
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 21
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 3
Topological Polar Suface Area: 111.13
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.76	O76074	Pocket1	human	PDB	2
2	Dihydroorotate dehydrogenase		-11.53	Q02127	Pocket1	human	PDB	2
3	1-phosphatidylinositol 3-phosphate 5-kinase		-11.42	Q9Y2I7	Pocket2	human	PDB	1
4	RAC-alpha serine/threonine-protein kinase		-10.92	P31749	Pocket1	human	PDB	3
5	Sigma-1 receptor		-10.89	Q99720	Pocket2	human	PDB	2
6	RNA-dependent RNA polymerase	+RNA & +Mg	-10.71	QHD43415.1	Pocket6	SARS-CoV-2	PDB	1
7	Tyrosine-protein kinase ABL2		-10.48	P42684	Pocket1	human	PDB	1
8	Non-structural protein 4		-10.37	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	1
9	ADP ribose phosphatase	Dimer	-10.02	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
10	Spike protein	Open	-10.01	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
11	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-10.01	P45984	Pocket1	human	Swiss-model	1
12	ADP ribose phosphatase	Monomer	-9.99	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
13	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-9.9	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
14	Anoctamin-6	Dimer	-9.81	Q4KMQ2	Pocket7	human	Swiss-model	1
15	Spike protein	Closed	-9.81	QHD43416.1	Pocket18	SARS-CoV-2	PDB	1
16	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
17	ORF1ab 5325-5925 Helicase	Dimer	-9.76	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
18	Anoctamin-6	Monomer	-9.73	Q4KMQ2	Pocket4	human	Swiss-model	2
19	RAC-beta serine/threonine-protein kinase		-9.71	P31751	Pocket1	human	PDB	2
20	Furin		-9.71	P09958	Pocket1	human	PDB	1
21	Non-structural protein 2		-9.66	QHD43415.1	Pocket4	SARS-CoV-2	Robetta	4
22	Elongation factor 1-alpha 1		-9.61	P68104	Pocket1	human	PDB	1
23	Uridylate-specific endoribonuclease	Monomer	-9.53	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
24	Uridylate-specific endoribonuclease	Dimer	-9.52	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
25	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.51	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
26	Complement Component 5	Monomer	-9.43	P01031	Pocket1	human	PDB	3
27	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.42	P53779	Pocket1	human	PDB	3
28	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.39	P78536	Pocket1	human		1
29	Caveolin-2		-9.38	P51636	Pocket1	human	Robetta	5
30	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-9.37	P45983	Pocket1	human	Swiss-model	2
31	Glycogen synthase kinase-3 beta		-9.37	P49841	Pocket1	human	PDB	3
32	Eukaryotic initiation factor 4A-I		-9.33	P60842	Pocket3	human	PDB	1
33	Disintegrin and metalloproteinase domain-containing protein 17		-9.33	P78536	Pocket1	human	Swiss-model	1
34	Nucleocapsid phosphoprotein	N terminal	-9.3	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	4
35	Complement Component 5	Dimer	-9.21	P01031	Pocket1	human	PDB	4
36	Papain-like proteinase	Trimer	-9.19	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
37	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-9.13	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
38	AP2-associated protein kinase 1		-9.13	Q2M2I8	Pocket1	human	PDB	1
39	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-9.12	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
40	2'-O-Methyltransferase		-9.11	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
41	Heterogeneous nuclear ribonucleoprotein A1		-9.06	P09651	Pocket2	human	PDB	1
42	Nonstructural protein NS8	Dimer	-9.05	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	2
43	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-9.05	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
44	Nucleocapsid phosphoprotein	N terminal & Tetramer	-9.03	QHD43423.2	Pocket1	SARS-CoV-2	PDB	2
45	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-8.98	/	Pocket1	human	PDB	2
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.97	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
47	Envelope protein	Pentamer	-8.93	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	2
48	Angiotensin converting enzyme 2		-8.93	P59594	Pocket1	human	PDB	3
49	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-8.91	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
50	3C-like proteinase	Dimer	-8.85	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
51	Complement Component 3		-8.83	P01024	Pocket1	human	PDB	2
52	3C-like proteinase	MD	-8.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
53	Transmembrane protease serine 2		-8.74	O15393	Pocket2	human	Robetta	2
54	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.72	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	3
55	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.7	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	6
56	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.66	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
57	3C-like proteinase	Monomer	-8.61	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
58	Spike protein S2 subunit		-8.57	/	Pocket1	SARS-CoV-2	PDB	2
59	Cathepsin L		-8.55	P07711	Pocket2	human	PDB	1
60	RNA-dependent RNA polymerase		-8.54	QHD43415.1	Pocket3	SARS-CoV-2	PDB	3
61	Tyrosine-protein kinase receptor UFO		-8.51	P30530	Pocket1	human	PDB	1
62	Envelope protein	Pentamer	-8.5	P0DTC4	Pocket1	SARS-CoV-2	PDB	8
63	3C-like proteinase	MD	-8.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
64	Spike protein	Closed	-8.49	QHD43416.1	Pocket6	SARS-CoV-2	Swiss-model	1
65	Cyclophilin A		-8.46	P62937	Pocket1	human	PDB	3
66	3C-like proteinase	MD	-8.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	1
67	Nucleocapsid phosphoprotein	C terminal & Dimer	-8.43	P0DTC9	Pocket1	SARS-CoV-2	PDB	1
68	3C-like proteinase	MD	-8.42	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
69	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.42	P0DTC9	Pocket1	SARS-CoV-2	PDB	10
70	Heat shock protein 90		-8.4	P07900	Pocket3	human	PDB	3
71	Calnexin		-8.37	P27824	Pocket4	human	Swiss-model	1
72	Nucleocapsid phosphoprotein	N terminal & Monomer	-8.36	QHD43423.2	Pocket1	SARS-CoV-2	PDB	1
73	Non-structural protein 7 + Non-structural protein 8	Complex	-8.34	P0DTC1	Pocket2	SARS-CoV-2	PDB	1
74	Calnexin	+Ca	-8.26	P27823	Pocket4	human		1
75	Plasminogen activator inhibitor 1	Monomer	-8.25	P05121	Pocket2	human	PDB	2
76	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-8.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
77	Spike protein	Open	-8.11	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	3
78	RAC-gamma serine/threonine-protein kinase		-8.07	Q9Y243	Pocket1	human	PDB	1
79	Nonstructural protein NS8	Monomer	-8.05	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	4
80	Non-structural protein 6		-7.96	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
81	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.9	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
82	Papain-like protease	Monomer	-7.82	QHD43415.1	Pocket5	SARS-CoV-2	PDB	2
83	Non-structural protein 9	Monomer	-7.81	QHD43415.1	Pocket1	SARS-CoV-2	PDB	1
84	Non-structural protein 9	Dimer	-7.79	QHD43415.1	Pocket3	SARS-CoV-2	PDB	1
85	Nucleocapsid phosphoprotein	C terminal	-7.76	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	8
86	Guanylate kinase		-7.56	Q16774	Pocket1	human	PDB	2
87	Non-structural protein 10		-7.54	P0DTC1	Pocket1	SARS-CoV-2	PDB	6
88	Spike protein-heptad repeat 1		-7.51	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	1
89	C type lectin domain family 4 member M		-7.47	Q9H2X3	Pocket2	human	PDB	1
90	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-7.39	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	1
91	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.37	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	1
92	Basigin		-7.28	P35613	Pocket2	human	PDB	1
93	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	6
94	ORF7a protein		-7.16	P0DTC7	Pocket1	SARS-CoV-2	PDB	1
95	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.94	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	2
96	Envelope protein	Monomer	-6.39	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	4
97	ORF7a protein		-6.06	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	5

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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