Structure of PDB 5lc8 Chain A Binding Site BS02

Receptor Information
>5lc8 Chain A (length=656) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIFFSPLKYLGAEQQRSIDASRSLLDNLIPPSLPQYDNLAGKLARRAVLT
SKKLVYVWTENFANVKGVPMARSVPLGELPNVDWLLKTAGVIVELIVNFV
ASLPASAAAQFERIAAGLSGDLEAARQVHEALLEEAKNDPAAAGSLLLRF
TELQTRVIALLTRVGLLVDDILKSASNLGLNRFRAVFGTLRLPEVADSFR
DDEAFAYWRVAGPNPLLIRRVDALPANFPLGEEQFRRVMGADDSLLEAAA
SRRLYLLDYAELGKLAPSGAVDKLLTGTGFAYAPIALFALGKDRAGLLPV
AIQCGQDPATHPMFVRPAESESDLYWGWQMAKTVVQVAEENYHEMFVHLA
QTHLVSEAFCLATQRTLAPSHPLHVLLAPHFEGTLFINEGGARILLPSAG
FIDVMFAAPIQDTQATAGGNRLGFDFYRGMLPESLKARNVDDPAALPDYP
YRDDGLLVWNAIRQWAADYVAVYYASDGDVTADVELAAWVGEVIGSGKVA
GFRPITGRSQLVEVLTMVIFTASAQHAAVNFPQPSMMTYAPAICAMSAAP
APDSPSGKSEADWLKMMPPTLVALEKVNIYHLLGSVYHGRLGDYRQTGFP
YAPVFSDRRVTASGGPLERFQARLKEVEATIRTRNQARRKPYEYLLPSRI
PASTNI
Ligand information
Ligand IDZPE
InChIInChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h13,15,22,24,35H,3-12,14,16-21,23,25-34,38H2,1-2H3,(H,41,42)/b15-13-,24-22?/t35-/m1/s1
InChIKeySWNDXEVFPWKPGK-SPZKJSGBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OCC(OC(=O)CCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
CACTVS 3.370CCCCCCCC\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCC\C=C/CCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 1.7.6CCCCCCCCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)CO[P@@](=O)(O)OCCN
CACTVS 3.370CCCCCCCCC=CCCCC(=O)O[CH](COC(=O)CCCCCCCCCC=CCCCCCC)CO[P](O)(=O)OCCN
FormulaC37 H70 N O8 P
Name(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate
ChEMBL
DrugBank
ZINC
PDB chain5lc8 Chain A Residue 703 [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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PDB5lc8 The crystal structure of Pseudomonas aeruginosa lipoxygenase Ala420Gly mutant explains the improved oxygen affinity and the altered reaction specificity.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L182 D190 H377 H382 F415 I416 G420 I423 L424
Binding residue
(residue number reindexed from 1)		L161 D169 H348 H353 F386 I387 G391 I394 L395
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H377 H382 H555 N559 I685
Catalytic site (residue number reindexed from 1) H348 H353 H526 N530 I656
Enzyme Commision number 1.13.11.12: linoleate 13S-lipoxygenase.
1.13.11.58: linoleate 9S-lipoxygenase.
1.13.11.77: oleate 10S-lipoxygenase.
Gene Ontology
Molecular Function
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0046872 metal ion binding
Biological Process
GO:0034440 lipid oxidation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5lc8, PDBe:5lc8, PDBj:5lc8
PDBsum5lc8
PubMed28093240
UniProtQ8RNT4|LOX_PSEAI Linoleate 9/13-lipoxygenase (Gene Name=lox)

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