Structure of PDB 5vxi Chain A Binding Site BS02

Receptor Information
>5vxi Chain A (length=334) Species: 190485 (Xanthomonas campestris pv. campestris str. ATCC 33913) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMLFQNVSIAGLAHIDAPHTLTSKEINERLQPTYDRLGIKTDVL
GDVAGIHARRLWDQDVQASDAATQAARKALIDANIGIEKIGLLINTSVSR
DYLDPSTASIVSGNLGVSDHCMTFDVANACLAFINGMDIAARMLERGEID
YALVVDGETANLVYEKTLERMTSPDVTEEEFRNELAALTLGCGAAAMVMA
RSELVPDAPRYKGGVTRSATEWNKLTRLLLIEGIKLAQKTFVAAKQVLGW
AVEELDQFVIHQVSRPHTAAFVKSFGIDPAKVMTIFGEHGNIGPASVPIV
LSKLKELGRLKKGDRIALLGIGSGLNCSMAEVVW
Ligand information
Ligand IDCER
InChIInChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2+,6-5+/t11-/m0/s1
InChIKeyQEPYZBPOTYDXNA-FECJWDPASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC=CCC=CCCC(=O)[CH](O)CC(N)=O
CACTVS 3.341C/C=C/C/C=C/CCC(=O)[C@@H](O)CC(N)=O
OpenEye OEToolkits 1.5.0C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O
OpenEye OEToolkits 1.5.0CC=CCC=CCCC(=O)C(CC(=O)N)O
ACDLabs 10.04O=C(N)CC(O)C(=O)CC/C=C/C/C=C/C
FormulaC12 H19 N O3
Name(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE;
CERULENIN
ChEMBL
DrugBank
ZINCZINC000003872002
PDB chain5vxi Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5vxi OleA Glu117 is key to condensation of two fatty-acyl coenzyme A substrates in long-chain olefin biosynthesis.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		A142 C143 L253 H291 I345 G346 S347
Binding residue
(residue number reindexed from 1)		A129 C130 L229 H267 I321 G322 S323
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.3.20: acyl-CoA:acyl-CoA alkyltransferase.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5vxi, PDBe:5vxi, PDBj:5vxi
PDBsum5vxi
PubMed29025976
UniProtQ8PDX2|OLEA_XANCP Acyl-CoA:acyl-CoA alkyltransferase (Gene Name=oleA)

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