scPDB - 3n9j entry

Protein Data Bank Entry:

PDB ID : 3n9j

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2010-05-30

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 P
ID:	GSTP1_HUMAN
AC:	P09211
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.18

Chains:

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

Ligand binding site composition:

B-Factor:	20.595
Number of residues:	19
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.986	489.375

% Hydrophobic	% Polar
59.31	40.69
According to VolSite

Ligand :

HET Code:	EAA
Formula:	C13H11Cl2O4
Molecular weight:	302.130 g/mol
DrugBank ID:	DB00903
Buried Surface Area:	45.41 %
Polar Surface area:	66.43 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
6.702	3.30263	26.7249

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
CL1	CZ	TYR- 7	3.7	0	Hydrophobic	false
CL1	CD2	PHE- 8	4.17	0	Hydrophobic	false
CL2	CD2	PHE- 8	3.59	0	Hydrophobic	false
C10	CZ	PHE- 8	4.35	0	Hydrophobic	false
CL1	CG2	VAL- 10	3.98	0	Hydrophobic	false
CL2	CG1	VAL- 10	3.69	0	Hydrophobic	false
OXT	NE	ARG- 13	3.08	127.85	H-Bond (Protein Donor)	false
C12	CG2	ILE- 104	3.78	0	Hydrophobic	false
C12	CE2	TYR- 108	4.3	0	Hydrophobic	false