scPDB - 4g0k entry

Protein Data Bank Entry:

PDB ID : 4g0k

Resolution :2.560 Å

Experimental Method : X-ray

Deposition Date : 2012-07-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutathionyl-hydroquinone reductase YqjG
ID:	YQJG_ECOLI
AC:	P42620
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.8

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	57.676
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.390	756.000

% Hydrophobic	% Polar
37.95	62.05
According to VolSite

Ligand :

HET Code:	0VS
Formula:	C21H22N3O8S
Molecular weight:	476.480 g/mol
DrugBank ID:	-
Buried Surface Area:	47.87 %
Polar Surface area:	225.54 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-58.8178	34.9472	29.5079

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C28	CE3	TRP- 65	3.76	0	Hydrophobic	false
S07	CZ3	TRP- 65	3.58	0	Hydrophobic	false
C12	CB	TRP- 65	3.73	0	Hydrophobic	false
C08	CZ2	TRP- 96	4.41	0	Hydrophobic	false
O26	NE1	TRP- 96	2.79	156.88	H-Bond (Protein Donor)	false
O24	CZ	ARG- 130	3.7	0	Ionic (Protein Cationic)	false
O24	NH1	ARG- 130	3.33	128.07	H-Bond (Protein Donor)	false
C13	CB	THR- 132	3.66	0	Hydrophobic	false
O26	N	VAL- 133	3.21	159.31	H-Bond (Protein Donor)	false
N18	OE1	GLU- 148	3.97	0	Ionic (Ligand Cationic)	false
O16	N	SER- 149	3.31	125.34	H-Bond (Protein Donor)	false
O16	OG	SER- 149	2.81	155.02	H-Bond (Protein Donor)	false
O17	N	SER- 149	3.33	153.47	H-Bond (Protein Donor)	false
O17	OG	SER- 149	3.19	132.1	H-Bond (Protein Donor)	false
S07	CE1	TYR- 195	4.31	0	Hydrophobic	false