scPDB - 1guh entry

Protein Data Bank Entry:

PDB ID : 1guh

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 1993-02-24

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_HUMAN
AC:	P08263
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:	31.829
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.427	1981.125

% Hydrophobic	% Polar
39.18	60.82
According to VolSite

Ligand :

HET Code:	GSB
Formula:	C17H22N3O6S
Molecular weight:	396.438 g/mol
DrugBank ID:	DB03602
Buried Surface Area:	59.31 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
79.596	31.044	66.4636

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- 9	3.98	0	Hydrophobic	false
SG2	CD	ARG- 15	3.83	0	Hydrophobic	false
C6'	CG	ARG- 15	4.2	0	Hydrophobic	false
CB1	CD	ARG- 15	4.02	0	Hydrophobic	false
CG1	CB	GLN- 54	4.18	0	Hydrophobic	false
O32	NE2	GLN- 54	3.17	159.95	H-Bond (Protein Donor)	false
N2	O	VAL- 55	2.86	162.09	H-Bond (Ligand Donor)	false
O2	N	VAL- 55	3.12	162.31	H-Bond (Protein Donor)	false
O11	OG1	THR- 68	3.48	145.71	H-Bond (Protein Donor)	false
O11	N	THR- 68	2.99	160.94	H-Bond (Protein Donor)	false
O12	OG1	THR- 68	2.96	145.39	H-Bond (Protein Donor)	false
O12	N	THR- 68	3.38	143.93	H-Bond (Protein Donor)	false
N1	OD1	ASP- 101	3.11	131.23	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 101	3.13	171.57	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 101	3.11	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 101	3.13	0	Ionic (Ligand Cationic)	false
C5'	CG	LEU- 107	3.82	0	Hydrophobic	false
C6'	CD2	LEU- 107	4.32	0	Hydrophobic	false
C5'	CD2	LEU- 108	4.43	0	Hydrophobic	false
O31	CZ	ARG- 131	3.62	0	Ionic (Protein Cationic)	false
O32	CZ	ARG- 131	3.88	0	Ionic (Protein Cationic)	false
O31	NH1	ARG- 131	3.28	135.36	H-Bond (Protein Donor)	false
O31	NH2	ARG- 131	3.11	141.34	H-Bond (Protein Donor)	false
C4'	CE	MET- 208	3.82	0	Hydrophobic	false
C3'	CB	ALA- 216	4.3	0	Hydrophobic	false
CB2	CZ	PHE- 220	3.85	0	Hydrophobic	false
C'	CD2	PHE- 220	4.47	0	Hydrophobic	false