Structure of PDB 5m45 Chain E Binding Site BS01

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5m45 Chain E 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)		G20 T21 M22 G311 G312 A352 F405 L406 G473 A474 D692 A693 T694 T695
Binding residue
(residue number reindexed from 1)		G12 T13 M14 G303 G304 A344 F397 L398 G465 A466 D684 A685 T686 T687
Annotation score5
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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