Structure of PDB 3chp Chain A Binding Site BS02

Receptor Information
>3chp Chain A (length=608) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSL
VLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVI
EISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSV
KLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLI
ALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYV
WGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWT
GNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNS
VKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEI
FLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPG
LPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEF
LAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIP
LALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAML
VGKDLKVD
Ligand information
Ligand ID4BO
InChIInChI=1S/C17H18N2O4/c18-15(10-16(20)21)17(22)19-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyVTMSXGVEMJOFRJ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)C(CC(=O)O)N
CACTVS 3.341N[C@@H](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)COc2ccc(cc2)NC(=O)[C@H](CC(=O)O)N
ACDLabs 10.04O=C(O)CC(N)C(=O)Nc2ccc(OCc1ccccc1)cc2
CACTVS 3.341N[CH](CC(O)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1
FormulaC17 H18 N2 O4
Name(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
ChEMBLCHEMBL477307
DrugBank
ZINC
PDB chain3chp Chain A Residue 901 [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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PDB3chp Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q136 A137 Y267 E271 F314 E318 P374 A377 Y378 Y383
Binding residue
(residue number reindexed from 1)		Q134 A135 Y265 E269 F312 E316 P372 A375 Y376 Y381
Annotation score1
Binding affinityMOAD: ic50=5400nM
PDBbind-CN: -logKd/Ki=5.27,IC50=5400nM
BindingDB: IC50=5400nM
Enzymatic activity
Catalytic site (original residue number in PDB) E271 H295 E296 H299 E318 D375 Y383
Catalytic site (residue number reindexed from 1) E269 H293 E294 H297 E316 D373 Y381
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:3chp, PDBe:3chp, PDBj:3chp
PDBsum3chp
PubMed18394906
UniProtP09960|LKHA4_HUMAN Leukotriene A-4 hydrolase (Gene Name=LTA4H)

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