scPDB - 2c4j entry

Protein Data Bank Entry:

PDB ID : 2c4j

Resolution :1.350 Å

Experimental Method : X-ray

Deposition Date : 2005-10-20

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 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
A	90 %
B	10 %

Ligand binding site composition:

B-Factor:	15.545
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.804	509.625

% Hydrophobic	% Polar
49.01	50.99
According to VolSite

Ligand :

HET Code:	GSO
Formula:	C18H24N3O7S
Molecular weight:	426.464 g/mol
DrugBank ID:	-
Buried Surface Area:	58.14 %
Polar Surface area:	211.63 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
7.2869	-5.38162	101.881

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	3.87	0	Hydrophobic	false
O2	NE1	TRP- 8	2.87	168.33	H-Bond (Protein Donor)	false
CL1	CD1	ILE- 10	4.05	0	Hydrophobic	false
CB	CD1	LEU- 13	3.72	0	Hydrophobic	false
SG2	CD1	LEU- 13	3.56	0	Hydrophobic	false
CL2	CE	MET- 35	3.46	0	Hydrophobic	false
O31	NE1	TRP- 46	2.8	175.35	H-Bond (Protein Donor)	false
O31	NZ	LYS- 50	2.78	158.94	H-Bond (Protein Donor)	false
O31	NZ	LYS- 50	2.78	0	Ionic (Protein Cationic)	false
N3	OD1	ASN- 59	2.89	143.55	H-Bond (Ligand Donor)	false
N2	O	LEU- 60	2.75	156.98	H-Bond (Ligand Donor)	false
N	OE1	GLN- 72	2.81	141.18	H-Bond (Ligand Donor)	false
OT1	OG	SER- 73	2.69	157.78	H-Bond (Protein Donor)	false
OT1	N	SER- 73	3.42	144.33	H-Bond (Protein Donor)	false
OT2	N	SER- 73	2.87	158.63	H-Bond (Protein Donor)	false
N	OD1	ASP- 106	3.13	139.29	H-Bond (Ligand Donor)	false
N	OD2	ASP- 106	2.92	135.67	H-Bond (Ligand Donor)	false
N	OD1	ASP- 106	3.13	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 106	2.92	0	Ionic (Ligand Cationic)	false
CG2	CB	SER- 210	3.45	0	Hydrophobic	false
CM2	SD	MET- 212	4.46	0	Hydrophobic	false
OT2	O	HOH- 2079	2.91	179.98	H-Bond (Protein Donor)	false
OT1	O	HOH- 2095	2.89	129.34	H-Bond (Protein Donor)	false