Structure of PDB 5m45 Chain D Binding Site BS01

Receptor Information
>5m45 Chain D (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 IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain5m45 Chain D Residue 801 [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 D153 H175
Binding residue
(residue number reindexed from 1)		H136 D139 H161
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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