scPDB - 2aaw entry

Protein Data Bank Entry:

PDB ID : 2aaw

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-07-14

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
ID:	GST_PLAF7
AC:	Q8ILQ7
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	83 %
C	17 %

Ligand binding site composition:

B-Factor:	35.189
Number of residues:	26
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.814	1576.125

% Hydrophobic	% Polar
40.69	59.31
According to VolSite

Ligand :

HET Code:	GTX
Formula:	C16H28N3O6S
Molecular weight:	390.475 g/mol
DrugBank ID:	-
Buried Surface Area:	42.41 %
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
-6.42958	62.1971	34.519

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
C1S	CZ	TYR- 9	4.1	0	Hydrophobic	false
SG2	CE1	TYR- 9	3.98	0	Hydrophobic	false
CB2	CE1	PHE- 10	4.1	0	Hydrophobic	false
SG2	CD	LYS- 15	4.47	0	Hydrophobic	false
CB1	CD	LYS- 15	4.08	0	Hydrophobic	false
CG1	CB	GLN- 58	3.88	0	Hydrophobic	false
N2	O	VAL- 59	2.82	155.74	H-Bond (Ligand Donor)	false
O2	N	VAL- 59	2.95	161.61	H-Bond (Protein Donor)	false
CB2	CG2	VAL- 59	4.37	0	Hydrophobic	false
N1	OE1	GLN- 71	2.79	137.74	H-Bond (Ligand Donor)	false
O11	OG	SER- 72	2.72	152.27	H-Bond (Protein Donor)	false
O12	N	SER- 72	2.93	170.24	H-Bond (Protein Donor)	false
N1	OD1	ASP- 105	3.03	146.56	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 105	3.01	142.98	H-Bond (Ligand Donor)	false
N1	OD1	ASP- 105	3.03	0	Ionic (Ligand Cationic)	false
N1	OD2	ASP- 105	3.01	0	Ionic (Ligand Cationic)	false
C6S	CE1	PHE- 116	3.5	0	Hydrophobic	false
C1S	CZ	TYR- 211	3.9	0	Hydrophobic	false
C2S	CE1	TYR- 211	3.99	0	Hydrophobic	false
O12	O	HOH- 223	2.84	179.97	H-Bond (Protein Donor)	false
O11	O	HOH- 263	3.07	144.31	H-Bond (Protein Donor)	false
O31	O	HOH- 266	2.57	161.98	H-Bond (Protein Donor)	false