Structure of PDB 5l9w Chain b Binding Site BS01

Receptor Information
>5l9w Chain b (length=649) Species: 76114 (Aromatoleum aromaticum EbN1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYTVDIDTGGTMTDALVSDGEQRHAIKVDTTPHDYTVSFNGCLSEAAKRL
GYPSTEAFLAKVGMIRWSSTITTNVLGERRGSKVGLLVTEGNEENLYGTV
QSPVVGELVDERNIIGLPSNPTAVDILSGVKQLLEGGVRRICVCLANAFP
DNGAEREIKAVIEDQYPDHIIGAVPVLLGSEMAPLRHDQTRVHYSLMNAY
THTQLATSLFKAEDLLRDDHNWTGPLLIGNTNGGVARIGKTKSVDTIESG
PVFGTFGGAYMARLYGLKDVVCFDVGGTTTKASIIRDGQPMFQRGGELME
VPVQSSFAMLRSAVVGGGSIARVRDKSVTLGPESMGAAPGPACYGLGGNE
ATLTDALLALGYLDPNNFLGGRRQLKVDLARAAIERNVAKPLGVSLEVAA
LSIRDEAVAMMTELLQATLAEAKLTAQDAALFAFGGNGPMFAAFVAERLG
VQAAYAFNLGPVFSAFGSAISDVVHVYERGVDLRWNATVKGQLLPTLDAL
QTQAERDLKGESFDPAKAAYVWELDAEVSTVRAELAQSAASTVLDALTQA
VTAAGVASLPLLGARLSSRFVVGAHGMKKRADRVPAEAPASREMRFNGAS
EAASPVYRWETMNVGDIAVGPAVVNGSTLTCPIPPRWQLRVDDYGNAEL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5l9w Chain b Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l9w Structure of the acetophenone carboxylase core complex: prototype of a new class of ATP-dependent carboxylases/hydrolases.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T11 M12 G277 F368 L369 G436 N437 S632 T635
Binding residue
(residue number reindexed from 1)		T11 M12 G277 F368 L369 G436 N437 S627 T630
Annotation score5
Enzymatic activity
Enzyme Commision number 6.4.1.8: acetophenone carboxylase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016874 ligase activity
GO:0017168 5-oxoprolinase (ATP-hydrolyzing) activity
Biological Process
GO:0006749 glutathione metabolic process
Cellular Component
GO:0005737 cytoplasm
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:5l9w, PDBe:5l9w, PDBj:5l9w
PDBsum5l9w
PubMed28054554
UniProtQ5P5G2|APCA_AROAE Acetophenone carboxylase alpha subunit (Gene Name=apc1)

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