scPDB - 1gul entry

Protein Data Bank Entry:

PDB ID : 1gul

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 1998-06-10

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	16 %
D	84 %

Ligand binding site composition:

B-Factor:	17.433
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.706	391.500

% Hydrophobic	% Polar
62.93	37.07
According to VolSite

Ligand :

HET Code:	GLY_GGL_ICY
Formula:	C17H21IN3O6S
Molecular weight:	522.335 g/mol
DrugBank ID:	-
Buried Surface Area:	49.91 %
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:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
20.4901	22.0215	43.819

Binding mode :

What is Poseview ?

2D View
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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
CG	CD	ARG- 15	4.22	0	Hydrophobic	false
O	NE2	GLN- 45	3.31	129.58	H-Bond (Protein Donor)	false
CG	CB	GLN- 54	4.26	0	Hydrophobic	false
N	O	VAL- 55	2.62	154.73	H-Bond (Ligand Donor)	false
O	N	VAL- 55	2.66	162.4	H-Bond (Protein Donor)	false
O	N	THR- 68	2.95	164.43	H-Bond (Protein Donor)	false
O	OG1	THR- 68	3	136.55	H-Bond (Protein Donor)	false
OXT	OG1	THR- 68	2.88	156.99	H-Bond (Protein Donor)	false
N	OD1	ASP- 101	3.43	141.24	H-Bond (Ligand Donor)	false
N	OD2	ASP- 101	3.26	161.04	H-Bond (Ligand Donor)	false
N	OD1	ASP- 101	3.43	0	Ionic (Ligand Cationic)	false
N	OD2	ASP- 101	3.26	0	Ionic (Ligand Cationic)	false
C3	CG2	ILE- 107	3.55	0	Hydrophobic	false
I	CE2	PHE- 111	4.35	0	Hydrophobic	false
OXT	CZ	ARG- 131	3.92	0	Ionic (Protein Cationic)	false
OXT	NH1	ARG- 131	2.77	144.13	H-Bond (Protein Donor)	false
CB	CZ	PHE- 220	4.06	0	Hydrophobic	false
O	O	HOH- 4301	2.9	179.94	H-Bond (Protein Donor)	false