Structure of PDB 3ftw Chain A Binding Site BS02

Receptor Information
>3ftw 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 ID11X
InChIInChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
InChIKeyBJXLHKJBRORJJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C(Nc1ccccc1)c2cccnc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)NCc2cccnc2
ACDLabs 10.04n1cccc(c1)CNc2ccccc2
FormulaC12 H12 N2
NameN-(pyridin-3-ylmethyl)aniline;
PHENYL-PYRIDIN-3-YLMETHYL-AMINE
ChEMBLCHEMBL264669
DrugBankDB06851
ZINCZINC000000798246
PDB chain3ftw Chain A Residue 710 [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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PDB3ftw Discovery of leukotriene A4 hydrolase inhibitors using metabolomics biased fragment crystallography.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Q136 A137 F314 P374 D375 A377 Y378
Binding residue
(residue number reindexed from 1)		Q133 A134 F311 P371 D372 A374 Y375
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.78,IC50=1.67mM
BindingDB: IC50=1667000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E271 H295 E296 H299 E318 D375 Y383
Catalytic site (residue number reindexed from 1) E268 H292 E293 H296 E315 D372 Y380
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:3ftw, PDBe:3ftw, PDBj:3ftw
PDBsum3ftw
PubMed19618939
UniProtP09960|LKHA4_HUMAN Leukotriene A-4 hydrolase (Gene Name=LTA4H)

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