scPDB - 1f3b entry

Protein Data Bank Entry:

PDB ID : 1f3b

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2000-06-01

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 A1
ID:	GSTA1_MOUSE
AC:	P13745
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	85 %
B	15 %

Ligand binding site composition:

B-Factor:	21.004
Number of residues:	43
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.969	1582.875

% Hydrophobic	% Polar
46.91	53.09
According to VolSite

Ligand :

HET Code:	GBX
Formula:	C30H26N3O9S
Molecular weight:	604.607 g/mol
DrugBank ID:	-
Buried Surface Area:	61.44 %
Polar Surface area:	245.77 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
27.0312	-9.36574	4.14067

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- 8	4.26	0	Hydrophobic	false
SG2	CZ	TYR- 8	4.05	0	Hydrophobic	false
CB2	CE2	PHE- 9	3.87	0	Hydrophobic	false
C6'	CB	PHE- 9	3.53	0	Hydrophobic	false
DuAr	DuAr	PHE- 9	3.82	0	Aromatic Face/Face	false
DuAr	DuAr	PHE- 9	3.82	0	Aromatic Face/Face	false
C6'	CB	ALA- 11	3.84	0	Hydrophobic	false
SG2	CD	ARG- 14	3.6	0	Hydrophobic	false
CB1	CD	ARG- 14	3.98	0	Hydrophobic	false
O9	NE	ARG- 14	3.27	135.95	H-Bond (Protein Donor)	false
O9	NH2	ARG- 14	3.02	140.55	H-Bond (Protein Donor)	false
O31	NZ	LYS- 44	3.15	165.74	H-Bond (Protein Donor)	false
O31	NZ	LYS- 44	3.15	0	Ionic (Protein Cationic)	false
CG1	CB	GLN- 53	3.94	0	Hydrophobic	false
O2	N	VAL- 54	3.02	163.84	H-Bond (Protein Donor)	false
N2	O	VAL- 54	2.7	151.94	H-Bond (Ligand Donor)	false
CB2	CG2	VAL- 54	4.46	0	Hydrophobic	false
O11	N	THR- 67	2.97	164.79	H-Bond (Protein Donor)	false
O11	OG1	THR- 67	3.12	133.71	H-Bond (Protein Donor)	false
O12	OG1	THR- 67	2.9	164	H-Bond (Protein Donor)	false
N1	OD2	ASP- 100	2.71	173.84	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 100	3.44	125.36	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 100	2.71	0	Ionic (Ligand Cationic)	false
N1	OD1	ASP- 100	3.44	0	Ionic (Ligand Cationic)	false
O31	CZ	ARG- 130	3.99	0	Ionic (Protein Cationic)	false
O32	CZ	ARG- 130	3.98	0	Ionic (Protein Cationic)	false
O31	NH2	ARG- 130	3.03	153.46	H-Bond (Protein Donor)	false
O32	NH1	ARG- 130	3.35	155.62	H-Bond (Protein Donor)	false
C6'	SD	MET- 207	4.18	0	Hydrophobic	false
C8'	CB	ALA- 215	3.33	0	Hydrophobic	false
O8	NH1	ARG- 216	2.76	159.02	H-Bond (Protein Donor)	false
DuAr	CZ	ARG- 216	3.56	1.84	Pi/Cation	false
C9A	CD	ARG- 216	3.97	0	Hydrophobic	false
C11	CD	ARG- 216	4.02	0	Hydrophobic	false
C9'	CD2	PHE- 219	3.49	0	Hydrophobic	false
C9'	CB	PHE- 219	4.02	0	Hydrophobic	false
C7	CG1	ILE- 221	4.1	0	Hydrophobic	false
C9'	CD1	ILE- 221	4.36	0	Hydrophobic	false
C1'	CD1	ILE- 221	3.41	0	Hydrophobic	false
C9A	CD1	ILE- 221	3.31	0	Hydrophobic	false
N1	O	HOH- 331	2.79	123.18	H-Bond (Ligand Donor)	false
O11	O	HOH- 405	2.72	159.92	H-Bond (Protein Donor)	false