Structure of PDB 5m45 Chain E Binding Site BS02

Receptor Information
>5m45 Chain E (length=709) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNVQVLGIDAGGTMTDTFFVDQDGDFVVGKAQSTPQNEALGLIASSEDGL
ANWGMSLHEALAQLQTGVYSGTAMLNRVVQRKGLKCGLIVNRGMEDFHRM
GRAVQSHLGYAYEDRIHLNTHRYDPPLVPRHLTRGVVERTDMMGTQVIPL
REDTARDAARDLIAADAEGIVISLLHSYKNPVNERRVRDIVLEEVEKSGK
KIPVFASADYYPVRKETHRTNTTILEGYAAEPSRQTLSKISNAFKERGTK
FDFRVMATHGGTISWKAKELARTIVSGPIGGVIGAKYLGEVLGYKNIACS
DIGGTSFDVALITQGEMTIKNDPDMARLVLSLPLVAMDSVGAGAGSFIRL
DPYTRAIKLGPDSAGYRVGVCWKESGIETVTISDCHMVLGYLNPDNFLGG
AVKLDRQRSVDAIKAQIADPLGLSVEDAAAGVIELLDSDLRDYLRSMISG
KGYSPASFVCFSYGGAGPVHTYGYTEGLGFEDVIVPAWAAGFSAFGCAAA
DFEYRYDKSLDINMPTETPDTDKEKAAATLQAAWEELTKNVLEEFKLNGY
SADQVTLQPGYRMQYRGQLNDLEIESPLAQAHTAADWDQLTDAFNATYGR
VYAASARSPELGYSVTGAIMRGMVPIPKPKIPKEPEEGETPPESAKIGTR
KFYRKKRWVDAQLYHMESLRPGNRVMGPAVIESDATTFVVPDGFETWLDG
HRLFHLREV
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5m45 Chain E Residue 803 [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)		M22 D24
Binding residue
(residue number reindexed from 1)		M14 D16
Annotation score1
Enzymatic activity
Enzyme Commision number 6.4.1.6: acetone carboxylase.
Gene Ontology
Molecular Function
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
UniProtQ8RM04|ACXA_XANP2 Acetone carboxylase beta subunit (Gene Name=acxA)

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