Structure of PDB 2vj8 Chain A Binding Site BS02

Receptor Information

>2vj8 Chain A (length=610) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLR
SLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEI
VIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTP
SVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCY
LIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGP
YVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHS
WTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQ
NSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGP
EIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYS
PGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLN
EFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDA
IPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTA
MLVGKDLKVD

Ligand information

Ligand ID

HA2

InChI

InChI=1S/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1

InChIKey

YOYHDDAKAGRLRC-IBGZPJMESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)CC(CN(C(=O)CCCCC(=O)O)O)N
CACTVS 3.341	N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1
ACDLabs 10.04	O=C(O)CCCCC(=O)N(O)CC(N)Cc2ccc(OCc1ccccc1)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COc2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N
CACTVS 3.341	N[CH](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2ccccc2)cc1

Formula

C22 H28 N2 O5

Name

6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID)

PDB chain

2vj8 Chain A Residue 1616 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2vj8 Crystal Structures of Leukotriene A4 Hydrolase in Complex with Captopril and Two Competitive Tight-Binding Inhibitors
Resolution	1.8 Å
Binding residue (original residue number in PDB)	Q134 Q136 A137 Y267 G268 G269 E271 H295 E296 F314 E318 P374 Y378 Y383 R563 K565
Binding residue (residue number reindexed from 1)	Q134 Q136 A137 Y267 G268 G269 E271 H295 E296 F314 E318 P374 Y378 Y383 R563 K565
Annotation score	1
Binding affinity	MOAD: Ki=0.002uM PDBbind-CN: -logKd/Ki=8.70,Ki=2nM

Enzymatic activity

Catalytic site (original residue number in PDB)	E271 H295 E296 H299 E318 D375 Y383
Catalytic site (residue number reindexed from 1)	E271 H295 E296 H299 E318 D375 Y383
Enzyme Commision number	3.3.2.6: leukotriene-A4 hydrolase. 3.4.11.4: tripeptide aminopeptidase.

Gene Ontology

	Molecular Function
GO:0003723	RNA binding
GO:0004177	aminopeptidase activity
GO:0004301	epoxide hydrolase activity
GO:0004463	leukotriene-A4 hydrolase activity
GO:0005515	protein binding
GO:0008233	peptidase activity
GO:0008237	metallopeptidase activity
GO:0008270	zinc ion binding
GO:0045148	tripeptide aminopeptidase activity
GO:0046872	metal ion binding
GO:0070006	metalloaminopeptidase activity

	Biological Process
GO:0006508	proteolysis
GO:0006629	lipid metabolic process
GO:0006691	leukotriene metabolic process
GO:0010043	response to zinc ion
GO:0019370	leukotriene biosynthetic process
GO:0019538	protein metabolic process
GO:0043171	peptide catabolic process
GO:0043434	response to peptide hormone
GO:0060509	type I pneumocyte differentiation

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome
GO:1904724	tertiary granule lumen
GO:1904813	ficolin-1-rich granule lumen

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:2vj8, PDBe:2vj8, PDBj:2vj8
PDBsum	2vj8
PubMed	12207002
UniProt	P09960\|LKHA4_HUMAN Leukotriene A-4 hydrolase (Gene Name=LTA4H)

[Back to BioLiP]