Structure of PDB 2vu1 Chain B Binding Site BS01

Receptor Information
>2vu1 Chain B (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 IDOPI
InChIInChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
InChIKeyBUEKNBNKVUKNIB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCO
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCO)O
ACDLabs 10.04O=C(NCCC(=O)NCCO)C(O)C(COC(=O)C(C)(C)C)(C)C
FormulaC16 H30 N2 O6
NamePANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID
ChEMBL
DrugBankDB08328
ZINCZINC000053683082
PDB chain2vu1 Chain B Residue 1393 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vu1 The Sulfur Atoms of the Substrate Coa and the Catalytic Cysteine are Required for a Productive Mode of Substrate Binding in Bacterial Biosynthetic Thiolase, a Thioester-Dependent Enzyme.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		A243 L249 A318 H348
Binding residue
(residue number reindexed from 1)		A243 L249 A318 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:2vu1, PDBe:2vu1, PDBj:2vu1
PDBsum2vu1
PubMed19016856
UniProtP07097|THIL_SHIZO Acetyl-CoA acetyltransferase (Gene Name=phaA)

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