scPDB - 3frc entry

Protein Data Bank Entry:

PDB ID : 3frc

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-01-08

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	80 %
B	20 %

Ligand binding site composition:

B-Factor:	23.314
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.858	1275.750

% Hydrophobic	% Polar
39.95	60.05
According to VolSite

Ligand :

HET Code:	0HG
Formula:	C17H21BrN3O6S
Molecular weight:	475.334 g/mol
DrugBank ID:	-
Buried Surface Area:	51.47 %
Polar Surface area:	191.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
7.61982	-27.4984	-27.246

Binding mode :

What is Poseview ?

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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
CB1	CE1	TYR- 9	3.97	0	Hydrophobic	false
SG	CE1	PHE- 10	3.58	0	Hydrophobic	false
CB	CD	LYS- 15	4.41	0	Hydrophobic	false
CG	CG	LYS- 15	4.34	0	Hydrophobic	false
C3	CG	LYS- 15	4.26	0	Hydrophobic	false
BR	CG	LYS- 15	4.07	0	Hydrophobic	false
CG	CB	GLN- 58	4.13	0	Hydrophobic	false
O1	N	VAL- 59	2.96	171.47	H-Bond (Protein Donor)	false
N1	O	VAL- 59	2.78	170.57	H-Bond (Ligand Donor)	false
CB1	CG2	VAL- 59	4.44	0	Hydrophobic	false
N	OE1	GLN- 71	2.82	147.64	H-Bond (Ligand Donor)	false
O	N	SER- 72	2.99	163	H-Bond (Protein Donor)	false
OXT	OG	SER- 72	2.65	163.42	H-Bond (Protein Donor)	false
N	OD2	ASP- 105	2.8	142.91	H-Bond (Ligand Donor)	false
N	OD1	ASP- 105	2.92	134	H-Bond (Ligand Donor)	false
N	OD2	ASP- 105	2.8	0	Ionic (Ligand Cationic)	false
N	OD1	ASP- 105	2.92	0	Ionic (Ligand Cationic)	false
BR	CB	ASN- 111	4.23	0	Hydrophobic	false
C5	CD1	LEU- 115	3.76	0	Hydrophobic	false
BR	CD1	LEU- 115	3.76	0	Hydrophobic	false
OXT1	O	HOH- 229	2.54	165.07	H-Bond (Protein Donor)	false
O	O	HOH- 312	2.8	149.05	H-Bond (Protein Donor)	false