Structure of PDB 1ou6 Chain A Binding Site BS01

Receptor Information
>1ou6 Chain A (length=392) Species: 350 (Zoogloea ramigera) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STPSIVIASAARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVN
EVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGM
QQIATGDASIIVAGGMESMSMAPHCAHLRGGVKMGDFKMIDTMIKDGLTD
AFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIV
PFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLN
DGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL
ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPI
GASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL
Ligand information
Ligand ID168
InChIInChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1
InChIKeyMILJVOHYMMUVQM-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
CACTVS 3.341CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O
ACDLabs 10.04O=C(NCCC(=O)NCCOC(=O)C)C(O)C(COC(=O)C(C)(C)C)(C)C
FormulaC18 H32 N2 O7
NamePANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID
ChEMBL
DrugBankDB03045
ZINCZINC000005857066
PDB chain1ou6 Chain A Residue 5001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ou6 The surprising binding mode of a coenzyme A analogue, O-pantetheine-11-pivalate, in the catalytic cavity of bacterial biosynthetic thiolase
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L148 H156 M157 F235 A243 S247 A318 F319 H348
Binding residue
(residue number reindexed from 1)		L148 H156 M157 F235 A243 S247 A318 F319 H348
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C89 H348 C378 G380
Catalytic site (residue number reindexed from 1) C89 H348 C378 G380
Enzyme Commision number 2.3.1.9: acetyl-CoA C-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003985 acetyl-CoA C-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0042619 poly-hydroxybutyrate 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:1ou6, PDBe:1ou6, PDBj:1ou6
PDBsum1ou6
PubMed
UniProtP07097|THIL_SHIZO Acetyl-CoA acetyltransferase (Gene Name=phaA)

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