Structure of PDB 5ir5 Chain A Binding Site BS02

Receptor Information
>5ir5 Chain A (length=626) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPPSLPQYDNLAGKLARRAVLTSKKLVYVWTENFANVKGVPMARSVPLGE
LPNVDWLLKTAGVIVELIVNFVASLPASAAAQFERIAAGLSGDLEAARQV
HEALLEEAKNDPAAAGSLLLRFTELQTRVIALLTRVGLLVDDILKSADGL
NRFRAVFGTLRLPEVADSFRDDEAFAYWRVAGPNPLLIRRVDALPANFPL
GEEQFRRVMGADDSLLEAAASRRLYLLDYAELGKLAPSGAVDKLLTGTGF
AYAPIALFALGKDRAGLLPVAIQCGQDPATHPMFVRPAESESDLYWGWQM
AKTVVQVAEENYHEMFVHLAQTHLVSEAFCLATQRTLAPSHPLHVLLAPH
FEGTLFINEGAARILLPSAGFIDVMFAAPIQDTQATAGGNRLGFDFYRGM
LPESLKARNVDDPAALPDYPYRDDGLLVWNAIRQWAADYVAVYYASDGDV
TADVELAAWVGEVIGSGKVAGFRPITGRSQLVEVLTMVIFTASAQHAAVN
FPQPSMMTYAPAICAMSAAPAPDSPSGKSEADWLKMMPPTLVALEKVNIY
HLLGSVYHGRLGDYRQTGFPYAPVFSDRRVTASGGPLERFQARLKEVEAT
IRTRNQARRKPYEYLLPSRIPASTNI
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 chain5ir5 Chain A Residue 702 [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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PDB5ir5 Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L182 G186 D190 E373 H382 F415 I416 A420 L424 N607
Binding residue
(residue number reindexed from 1)		L133 G137 D141 E314 H323 F356 I357 A361 L365 N548
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H377 H382 H555 N559 I685
Catalytic site (residue number reindexed from 1) H318 H323 H496 N500 I626
Enzyme Commision number 1.13.11.-
1.13.11.33: arachidonate 15-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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ir5, PDBe:5ir5, PDBj:5ir5
PDBsum5ir5
PubMed27500637
UniProtQ9I4G8|LOXA_PSEAE Lipoxygenase LoxA (Gene Name=loxA)

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