Structure of PDB 5m45 Chain J Binding Site BS02

Receptor Information
>5m45 Chain J (length=762) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGIVRGGETLKEHRDRLMAATKATGRYAGLKTLELREREPILYNKLFSRL
RAGVVDARETAKKIAASPIVEQEGELCFTLYNAAGDSLLTSTGIIIHVGT
MGAAIKYMIENNWEANPGVHDKDIFCNNDSLIGNVHPCDIHTIVPIFWEG
ELIGWVGGVTHVIDTGAVGPGSMATGQVQRFGDGYSITCRKVGANDTLFR
DWLHESQRMVRTTRYWMLDERTRIAGCHMIRKLVEEVVAEEGIEAYWKFA
YEAVEHGRLGLQARIKAMTIPGTYRQVGFVDVPYAHEDVRVPSDFAKLDT
IMHAPCEMTIRRDGTWRLDFEGSSRWGWHTYNAHQVSFTSGIWVMMTQTL
IPSEMINDGAAYGTEFRLPKGTWMNPDDRRVAFSYSWHFLVSAWTALWRG
LSRSYFGRGYLEEVNAGNANTSNWLQGGGFNQYDEIHAVNSFECAANGTG
ATAVQDGLSHAAAIWNPEGDMGDMEIWELAEPLVYLGRQIKASSGGSGKY
RGGCGFESLRMVWNAKDWTMFFMGNGHISSDWGLMGGYPAASGYRFAAHK
TNLKELIASGAEIPLGGDTDPENPTWDAMLPDAQIKRDKQAITTEEMFSD
YDLYLNYMRGGPGFGDPLDREPQAVADDINGGYVLERFAGEVYGVVVRKG
ADGQYGVDETATAAARAQIRKDRLAKSVPVSEWMKGEREKILAKDAGTQV
RQMFAASFKLGPRFEKDFRTFWDLPDSWTLPEEEIGVPTYGSRYSMDISE
LPDVHTVQFVEE
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain5m45 Chain J Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m45 Structural Basis for the Mechanism of ATP-Dependent Acetone Carboxylation.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		H150 H175 W401 W479
Binding residue
(residue number reindexed from 1)		H136 H161 W387 W465
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.6: acetone carboxylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016874 ligase activity
GO:0017168 5-oxoprolinase (ATP-hydrolyzing) activity
GO:0018710 acetone carboxylase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0140977 cellular detoxification of acetone
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5m45, PDBe:5m45, PDBj:5m45
PDBsum5m45
PubMed28775283
UniProtQ8RM03|ACXB_XANP2 Acetone carboxylase alpha subunit (Gene Name=acxB)

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