scPDB - 1bye entry

Protein Data Bank Entry:

PDB ID : 1bye

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 1998-10-14

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:	GSTF1_MAIZE
AC:	P12653
Organism:	Zea mays
Reign:	Eukaryota
TaxID:	4577
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
C	90 %
D	10 %

Ligand binding site composition:

B-Factor:	50.243
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.347	506.250

% Hydrophobic	% Polar
64.00	36.00
According to VolSite

Ligand :

HET Code:	ATA
Formula:	C18H29N8O6S
Molecular weight:	485.538 g/mol
DrugBank ID:	DB02146
Buried Surface Area:	39.04 %
Polar Surface area:	254.13 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	5
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	15

Mass center Coordinates

X	Y	Z
-24.3179	40.8178	82.0966

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
C12	CB	MET- 10	4.23	0	Hydrophobic	false
SG	CB	SER- 11	4.22	0	Hydrophobic	false
C8	CZ	PHE- 35	4.27	0	Hydrophobic	false
C9	CG	PHE- 35	3.48	0	Hydrophobic	false
OT'	NZ	LYS- 41	3.85	0	Ionic (Protein Cationic)	false
N	OE1	GLN- 53	3.03	168.7	H-Bond (Ligand Donor)	false
O	N	VAL- 54	3.11	132.06	H-Bond (Protein Donor)	false
CB	CG2	VAL- 54	4.18	0	Hydrophobic	false
N'	OE1	GLU- 66	3.48	0	Ionic (Ligand Cationic)	false
O1'	N	SER- 67	2.87	142.08	H-Bond (Protein Donor)	false
C12	CD1	ILE- 118	4	0	Hydrophobic	false
C13	CG1	ILE- 118	3.47	0	Hydrophobic	false