scPDB - 3chs entry

Protein Data Bank Entry:

PDB ID : 3chs

Resolution :2.550 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:	23.489
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.322	2207.250

% Hydrophobic	% Polar
40.83	59.17
According to VolSite

Ligand :

HET Code:	4BU
Formula:	C19H22N2O5
Molecular weight:	358.388 g/mol
DrugBank ID:	-
Buried Surface Area:	80.68 %
Polar Surface area:	126.33 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
10.6363	39.4842	68.2282

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
N5	OE1	GLN- 136	2.7	140.49	H-Bond (Ligand Donor)	false
C17	CG	GLN- 136	3.68	0	Hydrophobic	false
C15	CB	ALA- 137	3.96	0	Hydrophobic	false
C7	CD1	TYR- 267	3.58	0	Hydrophobic	false
C7	SD	MET- 270	4.25	0	Hydrophobic	false
N5	OE2	GLU- 271	3.68	0	Ionic (Ligand Cationic)	false
N5	OE1	GLU- 271	2.83	0	Ionic (Ligand Cationic)	false
N5	OE1	GLU- 271	2.83	164.99	H-Bond (Ligand Donor)	false
C19	CB	TRP- 311	4.17	0	Hydrophobic	false
C17	CZ	PHE- 314	3.29	0	Hydrophobic	false
C20	CD2	PHE- 314	4.12	0	Hydrophobic	false
C25	CB	PHE- 314	3.25	0	Hydrophobic	false
N5	OE2	GLU- 318	3.55	0	Ionic (Ligand Cationic)	false
C27	CG1	VAL- 367	3.85	0	Hydrophobic	false
C25	CG2	VAL- 367	3.31	0	Hydrophobic	false
C19	CD1	LEU- 369	4.14	0	Hydrophobic	false
C24	CD1	LEU- 369	4.33	0	Hydrophobic	false
C19	CB	PRO- 374	4.03	0	Hydrophobic	false
C15	CB	PRO- 374	4.18	0	Hydrophobic	false
O21	O	PRO- 374	2.74	148.58	H-Bond (Ligand Donor)	false
C28	CB	ALA- 377	4.4	0	Hydrophobic	false
C14	CB	TYR- 378	3.99	0	Hydrophobic	false
C27	CG	PRO- 382	3.71	0	Hydrophobic	false
O1	OH	TYR- 383	3.06	146.01	H-Bond (Protein Donor)	false
O1	ZN	ZN- 701	1.98	0	Metal Acceptor	false