scPDB - 13gs entry

Protein Data Bank Entry:

PDB ID : 13gs

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1997-11-20

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:	29.834
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.517	857.250

% Hydrophobic	% Polar
31.89	68.11
According to VolSite

Ligand :

HET Code:	SAS
Formula:	C18H13N4O5S
Molecular weight:	397.385 g/mol
DrugBank ID:	DB00795
Buried Surface Area:	45.01 %
Polar Surface area:	152.51 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
7.24543	1.62039	28.3198

Binding mode :

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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
C7	CB	PHE- 8	3.48	0	Hydrophobic	false
C3	CG	PRO- 9	3.41	0	Hydrophobic	false
C7	CG1	VAL- 10	4	0	Hydrophobic	false
C8	CG2	VAL- 10	4.07	0	Hydrophobic	false
C3	CG1	VAL- 10	3.31	0	Hydrophobic	false
O5	NE	ARG- 13	2.8	149.48	H-Bond (Protein Donor)	false
O5	CZ	ARG- 13	3.73	0	Ionic (Protein Cationic)	false
C3	CG	PRO- 202	4	0	Hydrophobic	false
C4	CB	PRO- 202	4.27	0	Hydrophobic	false