scPDB - 1gsf entry

Protein Data Bank Entry:

PDB ID : 1gsf

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 1995-06-09

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 A1
ID:	GSTA1_HUMAN
AC:	P08263
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:	52.018
Number of residues:	21
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.061	1427.625

% Hydrophobic	% Polar
44.92	55.08
According to VolSite

Ligand :

HET Code:	EAA
Formula:	C13H11Cl2O4
Molecular weight:	302.130 g/mol
DrugBank ID:	DB00903
Buried Surface Area:	62.42 %
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
88.6049	26.3028	15.2567

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- 9	3.87	0	Hydrophobic	false
C12	CE1	TYR- 9	4.17	0	Hydrophobic	false
O	OH	TYR- 9	2.64	168.01	H-Bond (Protein Donor)	false
CL1	CD2	PHE- 10	3.56	0	Hydrophobic	false
C10	CD2	LEU- 108	4.2	0	Hydrophobic	false
C9	CG2	VAL- 111	3.32	0	Hydrophobic	false
CL2	SD	MET- 208	3.24	0	Hydrophobic	false
C9	CD1	LEU- 213	4.01	0	Hydrophobic	false
CL1	CB	ALA- 216	4.05	0	Hydrophobic	false
CL1	CE2	PHE- 220	3.58	0	Hydrophobic	false
C12	CG	PHE- 220	3.53	0	Hydrophobic	false
C9	CE1	PHE- 222	3.78	0	Hydrophobic	false