Structure of PDB 1q3h Chain C Binding Site BS02

Receptor Information
>1q3h Chain C (length=266) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STTGIIMENVTAFWEEGFGELLEKVFSHLCLVGNPVLKNINLNIEKGEML
AITGSTGSGKTSLLMLILGELEASEGIIKHSGRVSFCSQFSWIMPGTIKE
NIIFGVSYDEYRYKSVVKACQLQQDITKFAEQDNTVLGEGGVTLSGGQRA
RISLARAVYKDADLYLLDSPFGYLDVFTEEQVFESCVCKLMANKTRILVT
SKMEHLRKADKILILHQGSSYFYGTFSELQSLRPDFSSKLMGYDTFDQFT
EERRSSILTETLRRFS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1q3h Chain C Residue 203 [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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PDB1q3h Structure of nucleotide-binding domain 1 of the cystic fibrosis transmembrane conductance regulator.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F430 G461 G463 K464 T465 S466 Q493
Binding residue
(residue number reindexed from 1)		F26 G57 G59 K60 T61 S62 Q89
Annotation score3
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:1q3h, PDBe:1q3h, PDBj:1q3h
PDBsum1q3h
PubMed14685259
UniProtP26361|CFTR_MOUSE Cystic fibrosis transmembrane conductance regulator (Gene Name=Cftr)

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