scPDB - 3o76 entry

Protein Data Bank Entry:

PDB ID : 3o76

Resolution :1.770 Å

Experimental Method : X-ray

Deposition Date : 2010-07-30

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 1
ID:	GSTP1_MOUSE
AC:	P19157
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	7 %
B	93 %

Ligand binding site composition:

B-Factor:	23.536
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.659	388.125

% Hydrophobic	% Polar
57.39	42.61
According to VolSite

Ligand :

HET Code:	GTB
Formula:	C17H21N4O8S
Molecular weight:	441.436 g/mol
DrugBank ID:	DB03686
Buried Surface Area:	59.14 %
Polar Surface area:	237.22 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
63.5626	51.2007	110.141

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
SG2	CE1	TYR- 7	3.92	0	Hydrophobic	false
CB2	CE2	PHE- 8	3.74	0	Hydrophobic	false
C5'	CB	PHE- 8	3.86	0	Hydrophobic	false
C5'	CG2	VAL- 10	3.28	0	Hydrophobic	false
O11	CZ	ARG- 13	3.69	0	Ionic (Protein Cationic)	false
SG2	CD	ARG- 13	4.37	0	Hydrophobic	false
CB1	CD	ARG- 13	3.9	0	Hydrophobic	false
O32	NE1	TRP- 38	2.92	159.38	H-Bond (Protein Donor)	false
O31	NZ	LYS- 44	3.57	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 44	2.7	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 44	2.7	147.96	H-Bond (Protein Donor)	false
CG1	CB	GLN- 51	4.07	0	Hydrophobic	false
O31	NE2	GLN- 51	2.86	169.73	H-Bond (Protein Donor)	false
N2	O	LEU- 52	2.72	156.37	H-Bond (Ligand Donor)	false
O2	N	LEU- 52	2.94	172.21	H-Bond (Protein Donor)	false
N1	OE1	GLN- 64	2.75	157.85	H-Bond (Ligand Donor)	false
O11	N	SER- 65	3.4	137.58	H-Bond (Protein Donor)	false
O11	OG	SER- 65	2.54	150.79	H-Bond (Protein Donor)	false
O12	N	SER- 65	2.81	164.54	H-Bond (Protein Donor)	false
O12	OG	SER- 65	3.47	135.83	H-Bond (Protein Donor)	false
N1	OD1	ASP- 98	3.64	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 98	2.83	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 98	2.83	132.61	H-Bond (Ligand Donor)	false
C'	CZ	TYR- 108	4.17	0	Hydrophobic	false
O12	O	HOH- 575	2.86	138.69	H-Bond (Protein Donor)	false