scPDB - 1gwc entry

Protein Data Bank Entry:

PDB ID : 1gwc

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2002-03-14

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 1
ID:	O04941_AEGTA
AC:	O04941
Organism:	Aegilops tauschii
Reign:	Eukaryota
TaxID:	37682
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	11.968
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.631	924.750

% Hydrophobic	% Polar
52.55	47.45
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	55.47 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
43.5971	-12.1832	67.6492

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
C6S	CB	ALA- 12	4.48	0	Hydrophobic	false
C6S	CB	PRO- 14	4.12	0	Hydrophobic	false
SG2	CB	SER- 15	3.73	0	Hydrophobic	false
SG2	CD1	PHE- 17	3.77	0	Hydrophobic	false
C1S	CE1	PHE- 17	4.45	0	Hydrophobic	false
CG1	CD1	PHE- 17	3.62	0	Hydrophobic	false
CB2	CD1	LEU- 39	4.3	0	Hydrophobic	false
C6S	CD1	LEU- 39	3.91	0	Hydrophobic	false
O32	NZ	LYS- 42	2.7	149.03	H-Bond (Protein Donor)	false
O32	NZ	LYS- 42	2.7	0	Ionic (Protein Cationic)	false
CG1	CD	LYS- 55	4.15	0	Hydrophobic	false
N2	O	ILE- 56	2.99	157.81	H-Bond (Ligand Donor)	false
O2	N	ILE- 56	2.92	162.37	H-Bond (Protein Donor)	false
CB2	CD1	ILE- 56	3.78	0	Hydrophobic	false
N1	OE2	GLU- 68	3.41	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 68	2.8	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 68	2.8	164.61	H-Bond (Ligand Donor)	false
O11	N	SER- 69	2.75	160.08	H-Bond (Protein Donor)	false
O12	N	SER- 69	3.37	143.36	H-Bond (Protein Donor)	false
O12	OG	SER- 69	2.75	168.91	H-Bond (Protein Donor)	false
C5S	CE1	PHE- 218	3.93	0	Hydrophobic	false
C6S	CZ	PHE- 218	4.25	0	Hydrophobic	false
O11	O	HOH- 2091	2.91	179.99	H-Bond (Protein Donor)	false
OE1	O	HOH- 2216	2.94	179.96	H-Bond (Protein Donor)	false