scPDB - 1q4j entry

Protein Data Bank Entry:

PDB ID : 1q4j

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-08-04

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
ID:	GST_PLAFA
AC:	Q8MU52
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	74 %
B	26 %

Ligand binding site composition:

B-Factor:	37.933
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.185	442.125

% Hydrophobic	% Polar
32.82	67.18
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	69.19 %
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
2.18985	10.2828	-1.82535

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	CE2	TYR- 9	3.99	0	Hydrophobic	false
CB2	CE1	PHE- 10	3.86	0	Hydrophobic	false
O11	NZ	LYS- 15	3.42	137.98	H-Bond (Protein Donor)	false
O11	NZ	LYS- 15	3.42	0	Ionic (Protein Cationic)	false
SG2	CG	LYS- 15	3.9	0	Hydrophobic	false
C2S	CG	LYS- 15	4.44	0	Hydrophobic	false
C4S	CG	LYS- 15	4.08	0	Hydrophobic	false
CG1	CB	GLN- 58	4.11	0	Hydrophobic	false
O32	NE2	GLN- 58	3.12	146.94	H-Bond (Protein Donor)	false
N2	O	VAL- 59	2.85	133.69	H-Bond (Ligand Donor)	false
O2	N	VAL- 59	2.81	162.92	H-Bond (Protein Donor)	false
N1	OE1	GLN- 71	2.68	142.65	H-Bond (Ligand Donor)	false
O11	OG	SER- 72	2.51	138.51	H-Bond (Protein Donor)	false
O12	OG	SER- 72	3.42	144.63	H-Bond (Protein Donor)	false
O12	N	SER- 72	2.87	170.48	H-Bond (Protein Donor)	false
C6S	CB	ASN- 111	3.9	0	Hydrophobic	false
C3S	CB	PHE- 116	3.78	0	Hydrophobic	false
C5S	CD2	PHE- 116	4.44	0	Hydrophobic	false
C6S	CE2	PHE- 116	3.7	0	Hydrophobic	false
N3	O	LYS- 117	2.81	157.23	H-Bond (Ligand Donor)	false
O31	N	THR- 121	3.31	129.88	H-Bond (Protein Donor)	false
C6S	CD2	TYR- 211	3.88	0	Hydrophobic	false
O12	O	HOH- 216	2.84	162.81	H-Bond (Protein Donor)	false