scPDB - 3gst entry

Protein Data Bank Entry:

PDB ID : 3gst

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1993-06-07

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 Mu 1
ID:	GSTM1_RAT
AC:	P04905
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
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:	14.723
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.983	1640.250

% Hydrophobic	% Polar
50.41	49.59
According to VolSite

Ligand :

HET Code:	GPR
Formula:	C24H26N3O7S
Molecular weight:	500.544 g/mol
DrugBank ID:	DB01834
Buried Surface Area:	61.04 %
Polar Surface area:	211.63 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
17.5433	17.9542	29.5402

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
CB2	CE1	TYR- 6	3.82	0	Hydrophobic	false
O2	NE1	TRP- 7	2.84	164.84	H-Bond (Protein Donor)	false
CE4	CG2	VAL- 9	3.69	0	Hydrophobic	false
CB1	CD2	LEU- 12	4.11	0	Hydrophobic	false
SG2	CG	LEU- 12	3.92	0	Hydrophobic	false
CE5	CB	LEU- 12	3.87	0	Hydrophobic	false
CZ5	CG	LEU- 12	4.17	0	Hydrophobic	false
CD5	CD2	LEU- 12	3.45	0	Hydrophobic	false
O32	NE1	TRP- 45	2.69	167.28	H-Bond (Protein Donor)	false
O31	NZ	LYS- 49	3.86	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 49	2.71	0	Ionic (Protein Cationic)	false
O32	NZ	LYS- 49	2.71	138.36	H-Bond (Protein Donor)	false
N3	OD1	ASN- 58	2.83	140.94	H-Bond (Ligand Donor)	false
N2	O	LEU- 59	2.91	142.8	H-Bond (Ligand Donor)	false
N1	OE1	GLN- 71	2.77	142.59	H-Bond (Ligand Donor)	false
O11	OG	SER- 72	2.66	152.16	H-Bond (Protein Donor)	false
O11	N	SER- 72	3.32	140.27	H-Bond (Protein Donor)	false
O12	N	SER- 72	2.78	157.23	H-Bond (Protein Donor)	false
N1	OD2	ASP- 105	2.76	135.48	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 105	2.72	134.65	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 105	2.76	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 105	2.72	0	Ionic (Ligand Cationic)	false
CE5	CD	ARG- 107	3.54	0	Hydrophobic	false
CD5	CG	ARG- 107	3.72	0	Hydrophobic	false
CD5	SD	MET- 108	4.24	0	Hydrophobic	false
CE5	CG1	ILE- 111	3.55	0	Hydrophobic	false
CH5	CD1	ILE- 111	3.52	0	Hydrophobic	false
CD4	CB	SER- 209	3.81	0	Hydrophobic	false
O12	O	HOH- 224	2.79	179.97	H-Bond (Protein Donor)	false
O11	O	HOH- 235	2.64	124.03	H-Bond (Protein Donor)	false