D3Targets-2019-nCoV

D3Docking

Job Title:YYA-1

Job File:YAA-1.mol2

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

Molecular Descriptors:Molecular Weight: 453.19
Lipid-Water partition: 1.23
Number of Hydrogen Bond Acceptors: 5
Number of Hydrogen Bond Donors: 5
Number of Rotatable Bonds: 10
Number of Heavy Atoms: 33
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 2
Topological Polar Suface Area: 144.83
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	Dihydroorotate dehydrogenase		-11.77	Q02127	Pocket1	human	PDB	2
2	cGMP-specific 3',5'-cyclic phosphodiesterase		-11.22	O76074	Pocket1	human	PDB	3
3	1-phosphatidylinositol 3-phosphate 5-kinase		-10.82	Q9Y2I7	Pocket2	human	PDB	4
4	RAC-alpha serine/threonine-protein kinase		-10.52	P31749	Pocket1	human	PDB	4
5	Eukaryotic initiation factor 4A-I		-10.38	P60842	Pocket2	human	PDB	1
6	Endoplasmic reticulum chaperone BiP	Monomer	-10.16	P11021	Pocket1	human	PDB	1
7	Endoplasmic reticulum chaperone BiP	Dimer	-10.13	P11021	Pocket2	human	PDB	1
8	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-9.84	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
9	Sigma-1 receptor		-9.66	Q99720	Pocket2	human	PDB	7
10	Complement Component 5	Dimer	-9.6	P01031	Pocket1	human	PDB	2
11	ADP ribose phosphatase	Dimer	-9.51	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
12	ADP ribose phosphatase	Monomer	-9.51	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
13	Tyrosine-protein kinase ABL2		-9.38	P42684	Pocket1	human	PDB	4
14	Nucleocapsid phosphoprotein	N terminal	-9.38	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	3
15	RNA-dependent RNA polymerase	+RNA & +Mg	-9.35	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
16	Anoctamin-6	Dimer	-9.33	Q4KMQ2	Pocket1	human	Swiss-model	4
17	Uridylate-specific endoribonuclease	Dimer	-9.28	QHD43415.1	Pocket3	SARS-CoV-2	PDB	2
18	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-9.27	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
19	Spike protein	Open	-9.27	QHD43416.1	Pocket2	SARS-CoV-2	PDB	4
20	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-9.21	P53779	Pocket1	human	PDB	4
21	Non-structural protein 4		-9.18	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	6
22	Non-structural protein 2		-9.17	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	4
23	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-9.17	/	Pocket1	human	PDB	2
24	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-9.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
25	Bromodomain-containing protein 2	Dimer	-9.07	P25440	Pocket1	human	PDB	1
26	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-9.06	P78536	Pocket1	human		2
27	Uridylate-specific endoribonuclease	Monomer	-9.06	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
28	Disintegrin and metalloproteinase domain-containing protein 17		-9.05	P78536	Pocket1	human	Swiss-model	1
29	Angiotensin converting enzyme 2		-8.99	P59594	Pocket1	human	PDB	3
30	Envelope protein	Pentamer	-8.96	P0DTC4	Pocket1	SARS-CoV-2	PDB	7
31	Nucleocapsid phosphoprotein	C terminal & Monomer	-8.94	P0DTC9	Pocket1	SARS-CoV-2	PDB	2
32	Anoctamin-6	Monomer	-8.91	Q4KMQ2	Pocket4	human	Swiss-model	3
33	Papain-like proteinase	Trimer	-8.86	QHD43415.1	Pocket1	SARS-CoV-2	PDB	4
34	Glycogen synthase kinase-3 beta		-8.84	P49841	Pocket1	human	PDB	4
35	Nonstructural protein NS8	Dimer	-8.81	A0A6C0N6C6	Pocket1	SARS-CoV-2	PDB	4
36	Elongation factor 1-alpha 1		-8.72	P68104	Pocket1	human	PDB	6
37	Caveolin-2		-8.72	P51636	Pocket1	human	Robetta	13
38	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-8.7	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
39	RNA-dependent RNA polymerase		-8.65	QHD43415.1	Pocket4	SARS-CoV-2	PDB	3
40	3C-like proteinase	Dimer	-8.64	QHD43415.1	Pocket2	SARS-CoV-2	PDB	3
41	ORF1ab 5325-5925 Helicase	Dimer	-8.63	QHD43415.1	Pocket6	SARS-CoV-2	Swiss-model	4
42	2'-O-Methyltransferase		-8.61	P0DTD1	Pocket1	SARS-CoV-2	PDB	2
43	RAC-beta serine/threonine-protein kinase		-8.6	P31751	Pocket1	human	PDB	5
44	Complement Component 3		-8.59	P01024	Pocket1	human	PDB	3
45	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-8.59	P45984	Pocket1	human	Swiss-model	11
46	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-8.58	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
47	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-8.56	P45983	Pocket1	human	Swiss-model	9
48	3C-like proteinase	MD	-8.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
49	Transmembrane protease serine 2		-8.54	O15393	Pocket1	human	Robetta	3
50	Citrate lyase subunit beta-like protein, mitochondrial		-8.53	Q8N0X4	Pocket2	human	PDB	1
51	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-8.53	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	8
52	RNA-dependent RNA polymerase	Only Nsp12 & MD	-8.53	P0DTD1	Pocket2	SARS-CoV-2	Molecular Dynamics	2
53	Nucleocapsid phosphoprotein	N terminal & Tetramer	-8.5	QHD43423.2	Pocket2	SARS-CoV-2	PDB	4
54	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-8.48	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	2
55	Spike protein	Closed	-8.44	QHD43416.1	Pocket2	SARS-CoV-2	PDB	11
56	Complement Component 5	Monomer	-8.42	P01031	Pocket1	human	PDB	10
57	Heat shock protein 90		-8.42	P07900	Pocket3	human	PDB	3
58	Bromodomain-containing protein 2	Monomer	-8.42	P25440	Pocket1	human	PDB	1
59	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-8.41	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
60	Envelope protein	Pentamer	-8.4	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	6
61	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-8.34	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
62	Spike protein	Closed	-8.31	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	4
63	Plasminogen activator inhibitor 1	Monomer	-8.3	P05121	Pocket3	human	PDB	1
64	3C-like proteinase	MD	-8.26	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
65	Heterogeneous nuclear ribonucleoprotein A1		-8.21	P09651	Pocket1	human	PDB	11
66	AP2-associated protein kinase 1		-8.2	Q2M2I8	Pocket1	human	PDB	5
67	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-8.17	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
68	Nucleocapsid phosphoprotein	C terminal	-8.08	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	6
69	Non-structural protein 7 + Non-structural protein 8	Complex	-7.91	P0DTC1	Pocket1	SARS-CoV-2	PDB	3
70	Tyrosine-protein kinase receptor UFO		-7.86	P30530	Pocket2	human	PDB	3
71	Furin		-7.84	P09958	Pocket1	human	PDB	10
72	3C-like proteinase	MD	-7.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	3
73	Spike protein S2 subunit		-7.74	/	Pocket1	SARS-CoV-2	PDB	6
74	3C-like proteinase	Monomer	-7.73	QHD43415.1	Pocket1	SARS-CoV-2	PDB	3
75	Spike protein	Open	-7.72	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	19
76	Non-structural protein 6		-7.69	QHD43415.1	Pocket2	SARS-CoV-2	Robetta	4
77	RAC-gamma serine/threonine-protein kinase		-7.68	Q9Y243	Pocket1	human	PDB	2
78	Nucleocapsid phosphoprotein	C terminal & Dimer	-7.67	P0DTC9	Pocket7	SARS-CoV-2	PDB	1
79	3C-like proteinase	MD	-7.63	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	4
80	Nonstructural protein NS8	Monomer	-7.6	A0A6C0N6C6	Pocket2	SARS-CoV-2	PDB	6
81	Non-structural protein 9	Dimer	-7.58	QHD43415.1	Pocket2	SARS-CoV-2	PDB	2
82	Spike protein-heptad repeat 1		-7.57	QHD43416.1	Pocket3	SARS-CoV-2	Swiss-model	5
83	Cathepsin L		-7.51	P07711	Pocket2	human	PDB	4
84	Cyclophilin A		-7.5	P62937	Pocket1	human	PDB	6
85	Cathepsin L		-7.47	P07711	Pocket4	human	PDB	1
86	Guanylate kinase		-7.45	Q16774	Pocket1	human	PDB	4
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-7.45	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	3
88	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-7.45	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	7
89	Non-structural protein 10		-7.39	P0DTC1	Pocket1	SARS-CoV-2	PDB	7
90	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-7.26	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
91	Papain-like protease	Monomer	-7.22	QHD43415.1	Pocket1	SARS-CoV-2	PDB	2
92	C type lectin domain family 4 member M		-7.18	Q9H2X3	Pocket1	human	PDB	2
93	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-7.1	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	8
94	Calnexin		-7.04	P27824	Pocket1	human	Swiss-model	3
95	Calnexin	+Ca	-7.02	P27823	Pocket4	human		9
96	Non-structural protein 9	Monomer	-6.98	QHD43415.1	Pocket1	SARS-CoV-2	PDB	6
97	Nucleocapsid phosphoprotein	N terminal & Monomer	-6.94	QHD43423.2	Pocket1	SARS-CoV-2	PDB	4
98	Envelope protein	Monomer	-6.71	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	3
99	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-6.52	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	4
100	Basigin		-6.45	P35613	Pocket2	human	PDB	4
101	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-6.35	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	13
102	ORF7a protein		-6.05	P0DTC7	Pocket1	SARS-CoV-2	PDB	13
103	ORF7a protein		-5.67	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	12

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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