scPDB - 2a2s entry

Protein Data Bank Entry:

PDB ID : 2a2s

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2005-06-23

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	91 %
B	9 %

Ligand binding site composition:

B-Factor:	11.969
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.593	529.875

% Hydrophobic	% Polar
42.68	57.32
According to VolSite

Ligand :

HET Code:	GSN
Formula:	C10H15N4O7S
Molecular weight:	335.314 g/mol
DrugBank ID:	-
Buried Surface Area:	55.24 %
Polar Surface area:	220.83 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
10.7855	7.83473	26.3178

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
SAM	CE1	TYR- 7	4.35	0	Hydrophobic	false
CAL	CE2	PHE- 8	3.69	0	Hydrophobic	false
O	CZ	ARG- 13	3.54	0	Ionic (Protein Cationic)	false
CB	CD	ARG- 13	4.09	0	Hydrophobic	false
OAU	NE1	TRP- 38	3.13	155.9	H-Bond (Protein Donor)	false
OAU	NZ	LYS- 44	2.79	167.64	H-Bond (Protein Donor)	false
OAU	NZ	LYS- 44	2.79	0	Ionic (Protein Cationic)	false
OAT	NZ	LYS- 44	3.96	0	Ionic (Protein Cationic)	false
CAG	CB	GLN- 51	4.05	0	Hydrophobic	false
OAT	NE2	GLN- 51	2.76	176.34	H-Bond (Protein Donor)	false
NAJ	O	LEU- 52	2.71	157.64	H-Bond (Ligand Donor)	false
OAP	N	LEU- 52	2.88	169.54	H-Bond (Protein Donor)	false
OXT	N	SER- 65	2.92	162.57	H-Bond (Protein Donor)	false
O	OG	SER- 65	2.68	152.87	H-Bond (Protein Donor)	false
O	N	SER- 65	3.45	141.16	H-Bond (Protein Donor)	false
N	OD1	ASP- 98	3.35	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 98	2.82	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 98	2.82	139.46	H-Bond (Ligand Donor)	false
OXT	O	HOH- 1235	2.76	130.88	H-Bond (Protein Donor)	false