Structure of PDB 8c0v Chain E Binding Site BS02

Receptor Information
>8c0v Chain E (length=821) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TILKNGAIQLLKKVILRSTVCKMDFPKDNLFVVYISDGAQLPSQKGYASI
VKCSLRQSKKSDSDNKSVGIPSKKIGVFIKCDSQIPENHIALSSHLWDAF
FTHPMNGAKIKLEFLQMNQANIISGRNATVNIKYFGKDVPTKSGDQYSKL
LGGSLLTNNLILPTEQIIIEIKKGESEQQLCNLNEISNESVQWKVTQMGK
EEVKDIIERHLPKHYHVKETGEVSRTSKDEDDFITVNSIKKEMVNYLTSP
IIATPAIILDGKQGIGKTRLLKELINEVEKDHHIFVKYADCETLHETSNL
DKTQKLIMEWCSFCYWYGPSLIVLDNVEALFGKPQANDGDPSNNGQWDNA
SKLLNFFINQVTKIFNKDNKRIRVLFSGKQKTQINPLLFDKHFVSETWSL
RAPDKHARAKLLEYFFSKNQIMKLNRDLQFSDLSLETEGFSPLDLEIFTE
KIFYDLQLERDCDNVVTRELFSKSLSAFTPSALRGVKLTKETNIKWGDIG
ALANAKDVLLETLEWPTKYEPIFVNCPLRLRSGILLYGYPGCGKTLLASA
VAQQCGLNFISVKGPEILNKFIGASEQNIRELFERAQSVKPCILFFDEFD
SIAPKRGHDSTGVTDRVVNQLLTQMDGAEGLDGVYILAATSRPDLIDSAL
LRPGRLDKSVICNIPTESERLDILQAIVNSKDKDTGQKKFALEKNADLKL
IAEKTAGFSGADLQGLCYNAYLKSVHRWLSAADQSEVVPGNDNIEYFSIN
EHGRREENRLRLKTLLQQDVVHETKTSTSAASELTAVVTINDLLEACQET
KPSISTSELVKLRGIYDRFQK
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8c0v Chain E Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8c0v Structure of the peroxisomal Pex1/Pex6 ATPase complex bound to a substrate.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		F433 Q463 G464 G466 K467 T468 R469 P642
Binding residue
(residue number reindexed from 1)		F233 Q263 G264 G266 K267 T268 R269 P442
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:8c0v, PDBe:8c0v, PDBj:8c0v
PDBsum8c0v
PubMed37741838
UniProtP24004|PEX1_YEAST Peroxisomal ATPase PEX1 (Gene Name=PEX1)

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