scPDB - 3chr entry

Protein Data Bank Entry:

PDB ID : 3chr

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2008-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Leukotriene A-4 hydrolase
ID:	LKHA4_HUMAN
AC:	P09960
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.3.2.6

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	28.116
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.184	266.625

% Hydrophobic	% Polar
72.15	27.85
According to VolSite

Ligand :

HET Code:	4BS
Formula:	C17H21N2O2
Molecular weight:	285.361 g/mol
DrugBank ID:	DB07104
Buried Surface Area:	80.43 %
Polar Surface area:	65.97 Å2

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

Mass center Coordinates

X	Y	Z
9.6559	39.4819	67.8121

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
N1	OE1	GLN- 136	2.77	134.19	H-Bond (Ligand Donor)	false
C10	CG	GLN- 136	3.96	0	Hydrophobic	false
C13	CB	ALA- 137	3.74	0	Hydrophobic	false
C3	CG	TYR- 267	4.11	0	Hydrophobic	false
C4	CD1	TYR- 267	3.84	0	Hydrophobic	false
C4	SD	MET- 270	4.33	0	Hydrophobic	false
N1	OE2	GLU- 271	3.52	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 271	2.88	0	Ionic (Ligand Cationic)	false
N1	OE1	GLU- 271	2.88	136.73	H-Bond (Ligand Donor)	false
C16	CB	TRP- 311	3.95	0	Hydrophobic	false
C16	CD2	PHE- 314	4.47	0	Hydrophobic	false
C10	CZ	PHE- 314	3.26	0	Hydrophobic	false
C22	CB	PHE- 314	3.42	0	Hydrophobic	false
N1	OE2	GLU- 318	3.03	128.93	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 318	3.03	0	Ionic (Ligand Cationic)	false
C21	CG2	VAL- 367	3.68	0	Hydrophobic	false
C16	CD1	LEU- 369	3.77	0	Hydrophobic	false
C22	CD1	LEU- 369	3.74	0	Hydrophobic	false
C16	CB	PRO- 374	3.75	0	Hydrophobic	false
C12	CB	PRO- 374	4.1	0	Hydrophobic	false
C18	CB	ALA- 377	3.88	0	Hydrophobic	false
C18	CB	TYR- 378	4.19	0	Hydrophobic	false
C13	CB	TYR- 378	4.13	0	Hydrophobic	false
C20	CG	PRO- 382	3.78	0	Hydrophobic	false