Structure of PDB 1r0y Chain B Binding Site BS01

Receptor Information
>1r0y Chain B (length=267) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGIIMENVTAFWEEGFGELLEKVQSFSHLCLVGNPVLKNINLNIEKGEM
LAITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIK
ENIIFGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQR
ARISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILV
TSKMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQF
TEERRSSILTETLRRFS
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 chain1r0y Chain B Residue 8 [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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PDB1r0y Structure of nucleotide-binding domain 1 of the cystic fibrosis transmembrane conductance regulator.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		W401 Q413 F430 G461 S462 G463 K464 T465 S466
Binding residue
(residue number reindexed from 1)		W13 Q25 F27 G58 S59 G60 K61 T62 S63
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.1.6: channel-conductance-controlling ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:1r0y, PDBe:1r0y, PDBj:1r0y
PDBsum1r0y
PubMed14685259
UniProtP26361|CFTR_MOUSE Cystic fibrosis transmembrane conductance regulator (Gene Name=Cftr)

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