scPDB - 3f63 entry

Protein Data Bank Entry:

PDB ID : 3f63

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-11-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glutathione transferase GST1-4
ID:	Q9GN60_9DIPT
AC:	Q9GN60
Organism:	Anopheles dirus
Reign:	Eukaryota
TaxID:	7168
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	82 %
B	18 %

Ligand binding site composition:

B-Factor:	27.876
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.002	1073.250

% Hydrophobic	% Polar
40.25	59.75
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	51.29 %
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
1.35608	19.067	32.9221

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	CB	SER- 9	3.82	0	Hydrophobic	false
SG2	CG	PRO- 11	3.94	0	Hydrophobic	false
CB1	CG	PRO- 11	4.16	0	Hydrophobic	false
CB2	CD1	LEU- 33	3.6	0	Hydrophobic	false
C5S	CD1	LEU- 33	3.87	0	Hydrophobic	false
O31	ND1	HIS- 50	2.98	134.78	H-Bond (Protein Donor)	false
CG1	CB	CYS- 51	4.17	0	Hydrophobic	false
N2	O	ILE- 52	2.81	147.69	H-Bond (Ligand Donor)	false
O2	N	ILE- 52	2.78	161.42	H-Bond (Protein Donor)	false
CB2	CG1	ILE- 52	4.04	0	Hydrophobic	false
N1	OE2	GLU- 65	2.76	156.89	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 65	2.76	0	Ionic (Ligand Cationic)	false
O11	N	SER- 66	2.8	158.41	H-Bond (Protein Donor)	false
O12	N	SER- 66	3.44	145.34	H-Bond (Protein Donor)	false
O12	OG	SER- 66	2.65	171.66	H-Bond (Protein Donor)	false
O12	CZ	ARG- 67	3.98	0	Ionic (Protein Cationic)	false
C1S	CZ	TYR- 119	4.37	0	Hydrophobic	false
C4S	CZ	TYR- 119	4.06	0	Hydrophobic	false
C3S	CZ	PHE- 123	3.57	0	Hydrophobic	false
C4S	CE1	PHE- 123	3.69	0	Hydrophobic	false
C5S	CZ	PHE- 123	4.49	0	Hydrophobic	false
C3S	CE1	PHE- 212	3.8	0	Hydrophobic	false
O11	O	HOH- 244	2.76	150.08	H-Bond (Protein Donor)	false
N1	O	HOH- 272	2.94	168.99	H-Bond (Ligand Donor)	false