scPDB - 1aqv entry

Protein Data Bank Entry:

PDB ID : 1aqv

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 1997-08-01

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 P
ID:	GSTP1_HUMAN
AC:	P09211
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.5.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	93 %
B	7 %

Ligand binding site composition:

B-Factor:	17.666
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.969	438.750

% Hydrophobic	% Polar
60.77	39.23
According to VolSite

Ligand :

HET Code:	0HG
Formula:	C17H21BrN3O6S
Molecular weight:	475.334 g/mol
DrugBank ID:	-
Buried Surface Area:	53.94 %
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
20.9018	4.5765	29.5349

Binding mode :

What is Poseview ?

2D View
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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
SG	CE1	TYR- 7	4.01	0	Hydrophobic	false
CB1	CE2	PHE- 8	3.6	0	Hydrophobic	false
BR	CG	PHE- 8	4.02	0	Hydrophobic	false
C5	CB	PHE- 8	3.82	0	Hydrophobic	false
C5	CG2	VAL- 10	3.69	0	Hydrophobic	false
OXT	CZ	ARG- 13	3.9	0	Ionic (Protein Cationic)	false
CB	CD	ARG- 13	4.05	0	Hydrophobic	false
BR	CG2	VAL- 35	4.13	0	Hydrophobic	false
OXT1	NE1	TRP- 38	2.79	149.44	H-Bond (Protein Donor)	false
O2	NZ	LYS- 44	3.88	0	Ionic (Protein Cationic)	false
OXT1	NZ	LYS- 44	3.02	0	Ionic (Protein Cationic)	false
OXT1	NZ	LYS- 44	3.02	152.44	H-Bond (Protein Donor)	false
CG	CB	GLN- 51	4.14	0	Hydrophobic	false
O2	NE2	GLN- 51	3.01	170.2	H-Bond (Protein Donor)	false
O1	N	LEU- 52	2.82	168.8	H-Bond (Protein Donor)	false
N1	O	LEU- 52	2.7	144.51	H-Bond (Ligand Donor)	false
O	N	SER- 65	2.8	149.4	H-Bond (Protein Donor)	false
OXT	N	SER- 65	3.38	150.02	H-Bond (Protein Donor)	false
OXT	OG	SER- 65	2.68	158.39	H-Bond (Protein Donor)	false
N	OD2	ASP- 98	2.97	163.08	H-Bond (Ligand Donor)	false
N	OD2	ASP- 98	2.97	0	Ionic (Ligand Cationic)	false
N	OD1	ASP- 98	3.49	0	Ionic (Ligand Cationic)	false
C7	CZ	TYR- 108	4.45	0	Hydrophobic	false
O	O	HOH- 3140	2.8	130.58	H-Bond (Protein Donor)	false