scPDB - 3ik7 entry

Protein Data Bank Entry:

PDB ID : 3ik7

Resolution :1.970 Å

Experimental Method : X-ray

Deposition Date : 2009-08-05

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 A4
ID:	GSTA4_HUMAN
AC:	O15217
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
C	12 %
D	88 %

Ligand binding site composition:

B-Factor:	35.390
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.859	766.125

% Hydrophobic	% Polar
53.30	46.70
According to VolSite

Ligand :

HET Code:	BOB
Formula:	C19H34N3O8S
Molecular weight:	464.554 g/mol
DrugBank ID:	-
Buried Surface Area:	52.69 %
Polar Surface area:	231.86 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
33.043	49.8163	44.9935

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
O60	NH2	ARG- 15	3.29	154.83	H-Bond (Protein Donor)	false
SG2	CD	ARG- 15	4.3	0	Hydrophobic	false
CG1	CD	ARG- 15	4.05	0	Hydrophobic	false
CG1	CB	GLN- 54	4.42	0	Hydrophobic	false
N2	O	VAL- 55	2.72	164.35	H-Bond (Ligand Donor)	false
O2	N	VAL- 55	2.9	158.67	H-Bond (Protein Donor)	false
O11	OG1	THR- 68	2.96	171.01	H-Bond (Protein Donor)	false
O12	OG1	THR- 68	3.17	128.99	H-Bond (Protein Donor)	false
O12	N	THR- 68	2.93	154.55	H-Bond (Protein Donor)	false
N1	OD2	ASP- 101	2.91	172.3	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 101	2.91	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 101	3.71	0	Ionic (Ligand Cationic)	false
C55	CG2	ILE- 107	4.46	0	Hydrophobic	false
C45	CE1	PHE- 111	4.01	0	Hydrophobic	false
C46	CD1	PHE- 111	4.36	0	Hydrophobic	false
C55	CE2	PHE- 111	3.94	0	Hydrophobic	false
O31	NH2	ARG- 131	3.45	129.89	H-Bond (Protein Donor)	false
O32	NH1	ARG- 131	3.35	128.04	H-Bond (Protein Donor)	false
O32	NH2	ARG- 131	2.81	147.72	H-Bond (Protein Donor)	false
O32	CZ	ARG- 131	3.49	0	Ionic (Protein Cationic)	false
C45	CG2	VAL- 216	4.48	0	Hydrophobic	false
C46	CE1	TYR- 217	4.25	0	Hydrophobic	false
C47	CD1	TYR- 217	3.57	0	Hydrophobic	false
CB2	CZ	PHE- 220	3.75	0	Hydrophobic	false
O12	O	HOH- 6104	2.82	155.5	H-Bond (Protein Donor)	false
O11	O	HOH- 6135	3.38	179.95	H-Bond (Protein Donor)	false