Structure of PDB 5ir4 Chain A Binding Site BS02

Receptor Information
>5ir4 Chain A (length=658) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSIFFSPLKYLGAEQQRSIDASRSLLDNLIPPSLPQYDNLAGKLARRAVL
TSKKLVYVWTENFANVKGVPMARSVPLGELPNVDWLLKTAGVIVELIVNF
VASLPASAAAQFERIAAGLSGDLEAARQVHEALLEEAKNDPAAAGSLLLR
FTELQTRVIALLTRVGLLVDDILKSASNLVGLNRFRAVFGTLRLPEVADS
FRDDEAFAYWRVAGPNPLLIRRVDALPANFPLGEEQFRRVMGADDSLLEA
AASRRLYLLDYAELGKLAPSGAVDKLLTGTGFAYAPIALFALGKDRAGLL
PVAIQCGQDPATHPMFVRPAESESDLYWGWQMAKTVVQVAEENYHEMFVH
LAQTHLVSEAFCLATQRTLAPSHPLHVLLAPHFEGTLFINEGAARILLPS
AGFIDVMFAAPIQDTQATAGGNRLGFDFYRGMLPESLKARNVDDPAALPD
YPYRDDGLLVWNAIRQWAADYVAVYYASDGDVTADVELAAWVGEVIGSGK
VAGFRPITGRSQLVEVLTMVIFTASAQHAAVNFPQPSMMTYAPAICAMSA
APAPDSPSGKSEADWLKMMPPTLVALEKVNIYHLLGSVYHGRLGDYRQTG
FPYAPVFSDRRVTASGGPLERFQARLKEVEATIRTRNQARRKPYEYLLPS
RIPASTNI
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 chain5ir4 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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PDB5ir4 Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		F120 L182 D190 H382 F415 I416 A420 L424
Binding residue
(residue number reindexed from 1)		F100 L162 D170 H355 F388 I389 A393 L397
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H377 H382 H555 N559 I685
Catalytic site (residue number reindexed from 1) H350 H355 H528 N532 I658
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ir4, PDBe:5ir4, PDBj:5ir4
PDBsum5ir4
PubMed27500637
UniProtQ9I4G8|LOXA_PSEAE Lipoxygenase LoxA (Gene Name=loxA)

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