scPDB - 3gur entry

Protein Data Bank Entry:

PDB ID : 3gur

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2009-03-30

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 Mu 2
ID:	GSTM2_HUMAN
AC:	P28161
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
C	92 %
D	8 %

Ligand binding site composition:

B-Factor:	23.355
Number of residues:	40
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.373	405.000

% Hydrophobic	% Polar
47.50	52.50
According to VolSite

Ligand :

HET Code:	BYG
Formula:	C22H31N6O10S2
Molecular weight:	603.646 g/mol
DrugBank ID:	-
Buried Surface Area:	60.82 %
Polar Surface area:	321.67 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	19

Mass center Coordinates

X	Y	Z
17.0064	11.2991	78.2315

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- 6	4.14	0	Hydrophobic	false
O2	NE1	TRP- 7	2.88	164.64	H-Bond (Protein Donor)	false
SG2	CD1	LEU- 12	3.54	0	Hydrophobic	false
CG1	CD1	LEU- 12	3.66	0	Hydrophobic	false
CE1	CE	MET- 34	4.44	0	Hydrophobic	false
CE1	CD	ARG- 42	3.68	0	Hydrophobic	false
O32	NZ	LYS- 49	3.18	128.35	H-Bond (Protein Donor)	false
O32	NZ	LYS- 49	3.18	0	Ionic (Protein Cationic)	false
N3	OD1	ASN- 58	2.82	131.8	H-Bond (Ligand Donor)	false
N2	O	LEU- 59	2.73	159.7	H-Bond (Ligand Donor)	false
O11	OG	SER- 72	2.77	145.37	H-Bond (Protein Donor)	false
O12	N	SER- 72	2.88	166.22	H-Bond (Protein Donor)	false
O12	OG	SER- 72	3.43	155.98	H-Bond (Protein Donor)	false
N1	OD1	ASP- 105	3.53	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 105	3.4	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 105	3.4	150.11	H-Bond (Ligand Donor)	false
CE6	CZ	TYR- 115	4.2	0	Hydrophobic	false
OA3	NH1	ARG- 165	2.95	131.71	H-Bond (Protein Donor)	false
CE6	CG2	THR- 209	3.67	0	Hydrophobic	false
O12	O	HOH- 232	3.22	179.96	H-Bond (Protein Donor)	false