Structure of PDB 5z9o Chain B Binding Site BS02

Receptor Information
>5z9o Chain B (length=372) Species: 272621 (Lactobacillus acidophilus NCFM) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFYKMMLSKSFPFPVEVTYWDGKSEVYGNGTPEIHITFNEKIPMSDITK
NASLALGEAYMDKKIEIQGSIQELINGAYQSADSFMRSSKFRKFLSHYDI
GNDFYKLWLDPTMTYSCAYFTDDNKDDLEQAQIAKVHHILNKLHPEKGKT
LLDIGCGWGTLMLTAAKEYGLKVTGVTLSEEQYKLVQKKIYDEGLEDVAE
VKLEDYRELGDQQWDYVTSVGMFEHVGSENLGEYFKDVAKYLKNDGVALI
HGITRQQGGATNAWINKYIFPGGYIPGLVEIISRIEEANLQVSDVEMLRR
HYQRTLEIWDKNFNNARPEIEKNMGERFCRMWDLYLQACAASFESGNIDV
VQYLLTKGPSGKSLPMTRKYML
Ligand information
Ligand IDEPH
InChIInChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h3,5,8,10-11,13-14,16,18,20,37H,4,6-7,9,12,15,17,19,21-36,40H2,1-2H3,(H,43,44)/b5-3+,10-8+,13-11?,16-14+,20-18+/t37-/m1/s1
InChIKeyMABRTXOVHMDVAT-AAEGOEIASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O)OCCN
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCC)COP(=O)(OCCN)O)CCCCCC/C=C/CC/C=C/CC/C=C/C
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCCC=CCCC=CC)COP(=O)(O)OCCN
CACTVS 3.341CCCC=CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 1.5.0CCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC=CCCC=CCCC=CC)CO[P@](=O)(O)OCCN
FormulaC39 H68 N O8 P
NameL-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE
ChEMBL
DrugBankDB03047
ZINC
PDB chain5z9o Chain B Residue 402 [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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PDB5z9o Crystal structure of bacterial cyclopropane-fatty-acyl-phospholipid synthase with phospholipid.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y82 Y133 E242 H243 A278 N280 I283 F288 G291 I293 Y320 Y353 A356 C357 S360 I366
Binding residue
(residue number reindexed from 1)		Y79 Y115 E224 H225 A260 N262 I265 F270 G273 I275 Y302 Y335 A338 C339 S342 I348
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.79: cyclopropane-fatty-acyl-phospholipid synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008825 cyclopropane-fatty-acyl-phospholipid synthase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5z9o, PDBe:5z9o, PDBj:5z9o
PDBsum5z9o
PubMed30828715
UniProtQ5FJM0

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