D3Targets-2019-nCoV

D3Docking

Job Title:title_220708213207

Job File:MAPG.mol2

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

Molecular Descriptors:Molecular Weight: 168.04
Lipid-Water partition: 1.01
Number of Hydrogen Bond Acceptors: 4
Number of Hydrogen Bond Donors: 3
Number of Rotatable Bonds: 1
Number of Heavy Atoms: 12
Number of Aliphatic Rings of a Molecular: 0
Number of Aromatic Rings of a Molecular: 1
Topological Polar Suface Area: 77.76
Druglikeness: Excellent

Score:export to excel

Rank	Target Full Name	State	Score	ProteinID	Pocket	Organism	Model Source	Rank^a
1	RNA-dependent RNA polymerase	+RNA & +Mg	-7.72	QHD43415.1	Pocket6	SARS-CoV-2	PDB	42
2	Spike protein	Open	-7.71	QHD43416.1	Pocket11	SARS-CoV-2	PDB	12
3	Spike protein	Closed	-7.49	QHD43416.1	Pocket6	SARS-CoV-2	PDB	10
4	Anoctamin-6	Monomer	-7.39	Q4KMQ2	Pocket5	human	Swiss-model	35
5	Anoctamin-6	Dimer	-7.39	Q4KMQ2	Pocket7	human	Swiss-model	18
6	cGMP-specific 3',5'-cyclic phosphodiesterase		-7.3	O76074	Pocket1	human	PDB	51
7	1-phosphatidylinositol 3-phosphate 5-kinase		-7.26	Q9Y2I7	Pocket2	human	PDB	48
8	Dihydroorotate dehydrogenase		-7.25	Q02127	Pocket1	human	PDB	57
9	RNA-dependent RNA polymerase	Only Nsp12 & MD	-7.23	P0DTD1	Pocket3	SARS-CoV-2	Molecular Dynamics	24
10	Eukaryotic initiation factor 4A-I		-7.22	P60842	Pocket3	human	PDB	20
11	Mitogen-activated protein kinase 9/c-Jun N-terminal kinase 2		-7.16	P45984	Pocket1	human	Swiss-model	36
12	3C-like proteinase	Monomer	-6.95	QHD43415.1	Pocket2	SARS-CoV-2	PDB	13
13	Tyrosine-protein kinase ABL2		-6.8	P42684	Pocket1	human	PDB	50
14	ORF1ab polyprotein 6453-6798 Uridylate-specific endoribonuclease		-6.78	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
15	Disintegrin and metalloproteinase domain-containing protein 17	+Zn	-6.74	P78536	Pocket1	human		40
16	Spike protein-heptad repeat 1		-6.74	QHD43416.1	Pocket8	SARS-CoV-2	Swiss-model	2
17	Furin		-6.74	P09958	Pocket1	human	PDB	32
18	Disintegrin and metalloproteinase domain-containing protein 17		-6.68	P78536	Pocket1	human	Swiss-model	40
19	ORF1ab 5325-5925 Helicase	Dimer	-6.67	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	37
20	ADP ribose phosphatase	Dimer	-6.65	QHD43415.1	Pocket2	SARS-CoV-2	PDB	52
21	ADP ribose phosphatase	Monomer	-6.65	QHD43415.1	Pocket1	SARS-CoV-2	PDB	52
22	Nucleocapsid phosphoprotein	N terminal & Tetramer	-6.64	QHD43423.2	Pocket1	SARS-CoV-2	PDB	42
23	Non-structural protein 2		-6.63	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	50
24	Sigma-1 receptor		-6.62	Q99720	Pocket2	human	PDB	63
25	ORF1ab polyprotein 819-2763 Papain-like proteinase	Dimer	-6.59	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	18
26	Uridylate-specific endoribonuclease	Monomer	-6.58	QHD43415.1	Pocket1	SARS-CoV-2	PDB	39
27	Complement Component 5	Monomer	-6.55	P01031	Pocket1	human	PDB	50
28	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase		-6.54	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	29
29	Complement Component 3		-6.54	P01024	Pocket14	human	PDB	6
30	Calnexin	+Ca	-6.53	P27823	Pocket4	human		22
31	Uridylate-specific endoribonuclease	Dimer	-6.52	QHD43415.1	Pocket3	SARS-CoV-2	PDB	43
32	ORF1ab polyprotein 4393-5324 RNA-dependent RNA polymerase	+Mg	-6.51	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	28
33	Papain-like proteinase	Trimer	-6.51	QHD43415.1	Pocket3	SARS-CoV-2	PDB	42
34	ORF1ab polyprotein 6799-7096 2'-O-methyltransferase		-6.49	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	17
35	ORF1ab polyprotein 3264-3569 3C-like proteinase	Dimer	-6.49	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	38
36	Complement Component 5	Dimer	-6.48	P01031	Pocket1	human	PDB	44
37	Transmembrane protease serine 2		-6.45	O15393	Pocket4	human	Robetta	19
38	Elongation factor 1-alpha 1		-6.45	P68104	Pocket5	human	PDB	50
39	Spike protein	Closed	-6.44	QHD43416.1	Pocket1	SARS-CoV-2	Swiss-model	35
40	Cyclophilin A		-6.4	P62937	Pocket1	human	PDB	29
41	Calnexin		-6.37	P27824	Pocket4	human	Swiss-model	34
42	Nonstructural protein NS8	Dimer	-6.35	A0A6C0N6C6	Pocket5	SARS-CoV-2	PDB	23
43	2'-O-Methyltransferase		-6.34	P0DTD1	Pocket8	SARS-CoV-2	PDB	21
44	RAC-alpha serine/threonine-protein kinase		-6.31	P31749	Pocket1	human	PDB	63
45	ORF1ab polyprotein 819-2763 Papain-like proteinase	Monomer	-6.31	QHD43415.1	Pocket4	SARS-CoV-2	Swiss-model	45
46	ORF1ab polyprotein 5325-5925 Helicase	Monomer	-6.3	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	34
47	Heterogeneous nuclear ribonucleoprotein A1		-6.3	P09651	Pocket2	human	PDB	48
48	Non-structural protein 9	Dimer	-6.26	QHD43415.1	Pocket1	SARS-CoV-2	PDB	21
49	SARS-COV-2 chimeric receptor-binding domain+Angiotensin converting enzyme 2		-6.25	/	Pocket1	human	PDB	45
50	ORF1ab polyprotein 5926-6452 Guanine-N7 methyltransferase		-6.23	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	59
51	Basigin		-6.22	P35613	Pocket1	human	PDB	6
52	3C-like proteinase	MD	-6.18	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	34
53	Non-structural protein 4		-6.16	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	53
54	Caveolin-2		-6.15	P51636	Pocket1	human	Robetta	52
55	3C-like proteinase	MD	-6.14	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	21
56	Mitogen-activated protein kinase 10/c-Jun N-terminal kinase 3		-6.12	P53779	Pocket1	human	PDB	52
57	RAC-beta serine/threonine-protein kinase		-6.1	P31751	Pocket1	human	PDB	55
58	Spike protein	Open	-6.09	QHD43416.1	Pocket4	SARS-CoV-2	Swiss-model	56
59	RAC-gamma serine/threonine-protein kinase		-6.07	Q9Y243	Pocket1	human	PDB	25
60	Non-structural protein 7 + Non-structural protein 8	Complex	-6.01	P0DTC1	Pocket2	SARS-CoV-2	PDB	36
61	3C-like proteinase	Dimer	-6	QHD43415.1	Pocket2	SARS-CoV-2	PDB	44
62	Mitogen-activated protein kinase 8/c-Jun N-terminal kinase 1		-6	P45983	Pocket1	human	Swiss-model	60
63	Plasminogen activator inhibitor 1	Monomer	-5.99	P05121	Pocket7	human	PDB	24
64	RNA-dependent RNA polymerase		-5.94	QHD43415.1	Pocket2	SARS-CoV-2	PDB	36
65	Tyrosine-protein kinase receptor UFO		-5.9	P30530	Pocket1	human	PDB	41
66	Glycogen synthase kinase-3 beta		-5.89	P49841	Pocket1	human	PDB	54
67	Heat shock protein 90		-5.88	P07900	Pocket3	human	PDB	51
68	AP2-associated protein kinase 1		-5.88	Q2M2I8	Pocket4	human	PDB	40
69	Nucleocapsid phosphoprotein	C terminal & Dimer	-5.86	P0DTC9	Pocket2	SARS-CoV-2	PDB	34
70	Angiotensin converting enzyme 2		-5.85	P59594	Pocket1	human	PDB	59
71	Papain-like protease	Monomer	-5.79	QHD43415.1	Pocket5	SARS-CoV-2	PDB	41
72	3C-like proteinase	MD	-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	46
73	ORF1ab polyprotein 3264-3569 3C-like proteinase	Monomer	-5.77	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
74	Cathepsin L		-5.67	P07711	Pocket2	human	PDB	46
75	Nucleocapsid phosphoprotein	N terminal	-5.66	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	61
76	Non-structural protein 6		-5.64	QHD43415.1	Pocket1	SARS-CoV-2	Robetta	54
77	Nucleocapsid phosphoprotein	N terminal & Monomer	-5.62	QHD43423.2	Pocket1	SARS-CoV-2	PDB	33
78	Spike protein S2 subunit		-5.58	/	Pocket1	SARS-CoV-2	PDB	54
79	Envelope protein	Pentamer	-5.48	P0DTC4	Pocket1	SARS-CoV-2	PDB	67
80	Nonstructural protein NS8	Monomer	-5.42	A0A6C0N6C6	Pocket3	SARS-CoV-2	PDB	41
81	3C-like proteinase	MD	-5.4	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	51
82	Non-structural protein 10		-5.36	P0DTC1	Pocket1	SARS-CoV-2	PDB	54
83	Nucleocapsid phosphoprotein	C terminal & Monomer	-5.35	P0DTC9	Pocket1	SARS-CoV-2	PDB	66
84	Nucleocapsid phosphoprotein	C terminal	-5.34	QHD43423.2	Pocket1	SARS-CoV-2	Swiss-model	61
85	ORF1ab polyprotein 4254-4392 Non-structural protein 10		-5.28	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	60
86	Envelope protein	Pentamer	-5.23	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	69
87	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Dimer	-5.22	QHD43415.1	Pocket2	SARS-CoV-2	Swiss-model	46
88	ORF1ab polyprotein 3943-4140 Non-structural protein 8		-5.16	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	48
89	ORF1ab polyprotein 1-180 Host translation inhibitor nsp1		-5.12	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	49
90	ORF7a protein		-4.99	P0DTC7	Pocket1	SARS-CoV-2	PDB	41
91	C type lectin domain family 4 member M		-4.99	Q9H2X3	Pocket1	human	PDB	42
92	Non-structural protein 9	Monomer	-4.98	QHD43415.1	Pocket1	SARS-CoV-2	PDB	63
93	ORF1ab polyprotein 4141-4253 Non-structural protein 9	Monomer	-4.93	QHD43415.1	Pocket3	SARS-CoV-2	Swiss-model	46
94	Guanylate kinase		-4.83	Q16774	Pocket1	human	PDB	54
95	ORF7a protein		-4.65	QHD43421.1	Pocket1	SARS-CoV-2	Swiss-model	51
96	ORF1ab polyprotein 3860-3942 Non-structural protein 7		-4.6	QHD43415.1	Pocket1	SARS-CoV-2	Swiss-model	52
97	Envelope protein	Monomer	-4.54	QHD43418.1	Pocket1	SARS-CoV-2	Swiss-model	44

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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