scPDB - 1ml6 entry

Protein Data Bank Entry:

PDB ID : 1ml6

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2002-08-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutathione S-transferase A2
ID:	GSTA2_MOUSE
AC:	P10648
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	84 %
B	16 %

Ligand binding site composition:

B-Factor:	38.949
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.375	1204.875

% Hydrophobic	% Polar
53.50	46.50
According to VolSite

Ligand :

HET Code:	GBX
Formula:	C30H26N3O9S
Molecular weight:	604.607 g/mol
DrugBank ID:	-
Buried Surface Area:	51.84 %
Polar Surface area:	245.77 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
33.8671	9.07586	15.7958

Binding mode :

What is Poseview ?

2D View
3D View

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
C5'	CB	PHE- 9	4.48	0	Hydrophobic	false
C6'	CB	PHE- 9	4.07	0	Hydrophobic	false
C5'	CD2	PHE- 9	3.39	0	Hydrophobic	false
SG2	CE2	PHE- 9	4.22	0	Hydrophobic	false
C6'	CB	ALA- 11	3.85	0	Hydrophobic	false
CB1	CD	ARG- 14	3.9	0	Hydrophobic	false
O31	NZ	LYS- 44	2.96	177.07	H-Bond (Protein Donor)	false
O31	NZ	LYS- 44	2.96	0	Ionic (Protein Cationic)	false
CG1	CB	GLN- 53	4.11	0	Hydrophobic	false
O2	N	VAL- 54	2.92	163.01	H-Bond (Protein Donor)	false
N2	O	VAL- 54	2.8	153.83	H-Bond (Ligand Donor)	false
O11	N	THR- 67	2.96	164.78	H-Bond (Protein Donor)	false
O11	OG1	THR- 67	3.05	137.19	H-Bond (Protein Donor)	false
O12	OG1	THR- 67	3.12	157.72	H-Bond (Protein Donor)	false
C9A	CD2	LEU- 110	3.67	0	Hydrophobic	false
C1'	CD1	LEU- 110	3.84	0	Hydrophobic	false
C7'	CD2	LEU- 207	3.39	0	Hydrophobic	false
C9'	CG2	ILE- 212	4.06	0	Hydrophobic	false
C8'	CB	ALA- 215	3.54	0	Hydrophobic	false
C9A	CG	ARG- 216	4.38	0	Hydrophobic	false
DuAr	DuAr	PHE- 221	3.92	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 221	3.99	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 221	3.97	0	Aromatic Face/Face	false
SG2	CE1	PHE- 221	3.4	0	Hydrophobic	false
C11	CB	PHE- 221	3.77	0	Hydrophobic	false
C9A	CB	PHE- 221	3.67	0	Hydrophobic	false
N1	OD2	ASP- 400	2.59	160.81	H-Bond (Ligand Donor)	false
O32	CZ	ARG- 430	3.95	0	Ionic (Protein Cationic)	false
O32	NH2	ARG- 430	3.47	141.84	H-Bond (Protein Donor)	false
O11	O	HOH- 695	2.82	142.81	H-Bond (Protein Donor)	false
O32	O	HOH- 845	2.53	179.95	H-Bond (Protein Donor)	false