Structure of PDB 3b7r Chain L Binding Site BS02

Receptor Information
>3b7r Chain L (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 IDBIR
InChIInChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
InChIKeyCWJPVKSBGVPXRD-QMTMVMCOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)C(CP(=O)(O)C(N)C)Cc1ccc(cc1)c2ccccc2)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2ccccc2)CP(=O)(C(C)N)O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)C[P@@](=O)([C@H](C)N)O
CACTVS 3.341C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O
CACTVS 3.341C[CH](N)[P](O)(=O)C[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](C)C(O)=O
FormulaC21 H27 N2 O5 P
NameN-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE
ChEMBL
DrugBankDB02062
ZINCZINC000012080871
PDB chain3b7r Chain L Residue 1001 [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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PDB3b7r Structure-based dissection of the active site chemistry of leukotriene a4 hydrolase: implications for m1 aminopeptidases and inhibitor design.
Resolution1.811 Å
Binding residue
(original residue number in PDB)		Q136 Y267 G268 G269 E271 N291 V292 H295 E296 E318 Y378 Y383 R563 K565
Binding residue
(residue number reindexed from 1)		Q136 Y267 G268 G269 E271 N291 V292 H295 E296 E318 Y378 Y383 R563 K565
Annotation score1
Binding affinityMOAD: Ki=20nM
PDBbind-CN: -logKd/Ki=7.70,Ki=20nM
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:3b7r, PDBe:3b7r, PDBj:3b7r
PDBsum3b7r
PubMed18804029
UniProtP09960|LKHA4_HUMAN Leukotriene A-4 hydrolase (Gene Name=LTA4H)

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