Structure of PDB 3s21 Chain A Binding Site BS02

Receptor Information
>3s21 Chain A (length=334) Species: 340 (Xanthomonas campestris pv. campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMLFQNVSIAGLAHIDAPHTLTSKEINERLQPTYDRLGIKTDVL
GDVAGIHARRLWDQDVQASDAATQAARKALIDANIGIEKIGLLINTSVSR
DYLEPSTASIVSGNLGVSDHCMTFDVANACLAFINGMDIAARMLERGEID
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 chain3s21 Chain A Residue 359 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s21 Crystal Structures of Xanthomonas campestris OleA Reveal Features That Promote Head-to-Head Condensation of Two Long-Chain Fatty Acids.
Resolution1.7001 Å
Binding residue
(original residue number in PDB)		C143 L254 H285 H291 G346 S347
Binding residue
(residue number reindexed from 1)		C130 L230 H261 H267 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:3s21, PDBe:3s21, PDBj:3s21
PDBsum3s21
PubMed22524624
UniProtQ8PDX2|OLEA_XANCP Acyl-CoA:acyl-CoA alkyltransferase (Gene Name=oleA)

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