Structure of PDB 1xfa Chain A Binding Site BS02

Receptor Information
>1xfa Chain A (length=264) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGIIMENVTAFWEEGFGELLEKSFSHLCLVGNPVLKNINLNIEKGEMLAI
TGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIKENI
IRGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRARI
SLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVTSK
MEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFTEE
RRSSILTETLRRFS
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 chain1xfa Chain A Residue 1 [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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PDB1xfa Side chain and backbone contributions of Phe508 to CFTR folding.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		W401 L433 P439 G461 S462 G463 K464 T465 S466
Binding residue
(residue number reindexed from 1)		W12 L27 P33 G55 S56 G57 K58 T59 S60
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:1xfa, PDBe:1xfa, PDBj:1xfa
PDBsum1xfa
PubMed15619636
UniProtP26361|CFTR_MOUSE Cystic fibrosis transmembrane conductance regulator (Gene Name=Cftr)

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