Structure of PDB 5svb Chain E Binding Site BS01

Receptor Information
>5svb Chain E (length=707) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRNVQVLGIDAGGTMTDTFFVDQDGDFVVGKAQSTPQNEALGLIASSEDG
LANWGMSLHEALAQLQTGVYSGTAMLNRVVQRKGLKCGLIVNRGMEDFHR
MGRAVQSHLGYAYEDRIHLNTHRYDPPLVPRHLTRGVVERTDMIGTQVIP
LREDTARDAARDLIAADAEGIVISLLHSYKNPENERRVRDIVLEEVEKSG
KKIPVFASADYYPVRKETHRTNTTILEGYAAEPSRQTLSKISNAFKERGT
KFDFRVMATHGGTISWKAKELARTIVSGPIGGVIGAKYLGEVLGYKNIAC
SDIGGTSFDVALITQGEMTIKNDPDMARLVLSLPLVAMDSVGAGAGSFIR
LDPYTRAIKLGPDSAGYRVGVCWKESGIETVTISDCHMVLGYLNPDNFLG
GAVKLDRQRSVDAIKAQIADPLGLSVEDAAAGVIELLDSDLRDYLRSMIS
GKGYSPASFVCFSYGGAGPVHTYGYTEGLGFEDVIVPAWAAGFSAFGCAA
ADFEYRYDKSLDINMPTETPDTDKEKAAATLQAAWEELTKNVLEEFKLNG
YSADQVTLQPGYRMQYRGQLNDLEIESPLAQAHTAADWDQLTDAFNATYG
RVYARSPELGYSVTGAIMRGMVPIPKPKIPKEPEEGETPPESAKIGTRKF
YRKKRWVDAQLYHMESLRPGNRVMGPAVIESDATTFVVPDGFETWLDGHR
LFHLREV
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 chain5svb 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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PDB5svb Structural Basis for the Mechanism of ATP-Dependent Acetone Carboxylation.
Resolution2.645 Å
Binding residue
(original residue number in PDB)		T21 K38 G311 G312 L400 F405 L406 G473 A474 D692 A693 T694 T695
Binding residue
(residue number reindexed from 1)		T14 K31 G304 G305 L393 F398 L399 G466 A467 D682 A683 T684 T685
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:5svb, PDBe:5svb, PDBj:5svb
PDBsum5svb
PubMed28775283
UniProtQ8RM04|ACXA_XANP2 Acetone carboxylase beta subunit (Gene Name=acxA)

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