Structure of PDB 3si7 Chain B Binding Site BS01

Receptor Information
>3si7 Chain B (length=266) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTGIIMENVTAFWEEGFGELLEKVQSFSHLCLVGNPVLKNINLNIEKGEM
LAITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIK
ENIIGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRA
RISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVT
SKMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFT
EERRSSILTETLRRFS
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 chain3si7 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3si7 Requirements for efficient correction of DeltaF508 CFTR revealed by analyses of evolved sequences
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W401 Q413 T460 G461 G463 K464 T465 S466
Binding residue
(residue number reindexed from 1)		W13 Q25 T57 G58 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:3si7, PDBe:3si7, PDBj:3si7
PDBsum3si7
PubMed22265409
UniProtP26361|CFTR_MOUSE Cystic fibrosis transmembrane conductance regulator (Gene Name=Cftr)

[Back to BioLiP]