Structure of PDB 6b2u Chain A Binding Site BS02

Receptor Information
>6b2u Chain A (length=331) 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
DYLEPSTASIVSGNLGVSDHCMTFDVANACLAFINGMDIAARMLERGEID
YALVVDGETANLVYEKTLERMTSPDVTEEEFRNELAALTLGCGAAAMVMA
RSELVPDAPRYKGGVTRSATEWNRLLLIEGIKLAQKTFVAAKQVLGWAVE
ELDQFVINQVSRPHTAAFVKSFGIDPAKVMTIFGEHGNIGPASVPIVLSK
LKELGRLKKGDRIALLGIGSGLNCSMAEVVW
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 chain6b2u 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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PDB6b2u The role of OleA His285 in substrate coordination of long-chain acyl-CoA
Resolution2.04 Å
Binding residue
(original residue number in PDB)		A142 C143 L253 V287 N315 I345 G346 S347
Binding residue
(residue number reindexed from 1)		A129 C130 L226 V260 N288 I318 G319 S320
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:6b2u, PDBe:6b2u, PDBj:6b2u
PDBsum6b2u
PubMed
UniProtQ8PDX2|OLEA_XANCP Acyl-CoA:acyl-CoA alkyltransferase (Gene Name=oleA)

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