Structure of PDB 1r0x Chain B Binding Site BS02

Receptor Information
>1r0x Chain B (length=265) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGIIMENVTAFWEEGFGELLEKSFSHLCLVGNPVLKNINLNIEKGEMLA
ITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIKEN
IIFGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRAR
ISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVTS
KMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFTE
ERRSSILTETLRRFS
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 chain1r0x Chain B Residue 2 [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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PDB1r0x Structure of nucleotide-binding domain 1 of the cystic fibrosis transmembrane conductance regulator.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W401 F430 T460 G461 G463 K464 T465 S466 Q493
Binding residue
(residue number reindexed from 1)		W13 F25 T55 G56 G58 K59 T60 S61 Q88
Annotation score5
Binding affinityMOAD: Kd=149uM
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:1r0x, PDBe:1r0x, PDBj:1r0x
PDBsum1r0x
PubMed14685259
UniProtP26361|CFTR_MOUSE Cystic fibrosis transmembrane conductance regulator (Gene Name=Cftr)

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