scPDB - 3fu5 entry

Protein Data Bank Entry:

PDB ID : 3fu5

Resolution :2.300 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:	14.612
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.332	2119.500

% Hydrophobic	% Polar
41.88	58.12
According to VolSite

Ligand :

HET Code:	492
Formula:	C9H10NS2
Molecular weight:	196.312 g/mol
DrugBank ID:	DB07094
Buried Surface Area:	79.01 %
Polar Surface area:	84.11 Å2

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

Mass center Coordinates

X	Y	Z
30.6297	1.18867	-0.309833

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
N18	OE1	GLN- 136	2.86	160.91	H-Bond (Ligand Donor)	false
S7	CG	GLN- 136	3.81	0	Hydrophobic	false
S2	CB	ALA- 137	4.23	0	Hydrophobic	false
N18	OE2	GLU- 271	3.4	0	Ionic (Ligand Cationic)	false
N18	OE1	GLU- 271	2.67	0	Ionic (Ligand Cationic)	false
N18	OE1	GLU- 271	2.67	163.02	H-Bond (Ligand Donor)	false
N18	OE2	GLU- 318	3.64	0	Ionic (Ligand Cationic)	false
S2	CB	TYR- 378	4.23	0	Hydrophobic	false