scPDB - 3fui entry

Protein Data Bank Entry:

PDB ID : 3fui

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-01-14

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:	21.830
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)
0.566	644.625

% Hydrophobic	% Polar
45.55	54.45
According to VolSite

Ligand :

HET Code:	812
Formula:	C18H23N2O
Molecular weight:	283.388 g/mol
DrugBank ID:	DB07260
Buried Surface Area:	77.06 %
Polar Surface area:	37.87 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
11.1511	-1.433	0.634524

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
N1T	OE1	GLN- 134	2.87	163.12	H-Bond (Ligand Donor)	false
N1T	OE1	GLN- 136	3.13	139.42	H-Bond (Ligand Donor)	false
C1O	CB	GLN- 136	4.16	0	Hydrophobic	false
C1L	CG	GLN- 136	3.81	0	Hydrophobic	false
C1I	CB	ALA- 137	4	0	Hydrophobic	false
C1R	CG	TYR- 267	3.92	0	Hydrophobic	false
C1Q	CD1	TYR- 267	3.62	0	Hydrophobic	false
C1O	CZ	TYR- 267	3.41	0	Hydrophobic	false
C1G	CB	TRP- 311	4.19	0	Hydrophobic	false
C1G	CD2	PHE- 314	4.22	0	Hydrophobic	false
C1L	CZ	PHE- 314	3.48	0	Hydrophobic	false
C1D	CB	PHE- 314	3.37	0	Hydrophobic	false
C1F	CG1	VAL- 367	4.05	0	Hydrophobic	false
C1E	CG2	VAL- 367	3.46	0	Hydrophobic	false
C1G	CD1	LEU- 369	3.9	0	Hydrophobic	false
N1	O	PRO- 374	2.95	156.43	H-Bond (Ligand Donor)	false
C1G	CB	PRO- 374	4.05	0	Hydrophobic	false
C1H	CB	PRO- 374	3.99	0	Hydrophobic	false
C1B	CB	ALA- 377	4.05	0	Hydrophobic	false
C1Q	CE1	TYR- 378	3.6	0	Hydrophobic	false
C1O	CE1	TYR- 378	4.5	0	Hydrophobic	false
C1B	CB	TYR- 378	4.37	0	Hydrophobic	false
C1I	CB	TYR- 378	3.77	0	Hydrophobic	false
C1F	CG	PRO- 382	3.73	0	Hydrophobic	false