Structure of PDB 8rx9 Chain A Binding Site BS02

Receptor Information
>8rx9 Chain A (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLV
LDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIE
ISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVK
LTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIA
LVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVW
GQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTG
NLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSV
KTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIF
LGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGL
PPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFL
AQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPL
ALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLV
GKDLKVD
Ligand information
Ligand IDA1H3U
InChIInChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
InChIKeyUZAUVYWHEDBLBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
OpenEye OEToolkits 2.0.7c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4CCC(CC4)O
FormulaC19 H21 N5 O2
Name1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol;
LIPID FRAGMENT
ChEMBL
DrugBank
ZINC
PDB chain8rx9 Chain A Residue 708 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8rx9 Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q136 Y267 G269 W311 F314 K364 L365 V367 P374 Y378 V381 Y383
Binding residue
(residue number reindexed from 1)		Q133 Y264 G266 W308 F311 K361 L362 V364 P371 Y375 V378 Y380
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8rx9, PDBe:8rx9, PDBj:8rx9
PDBsum8rx9
PubMed38476002
UniProtP09960|LKHA4_HUMAN Leukotriene A-4 hydrolase (Gene Name=LTA4H)

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