Structure of PDB 5tfj Chain A Binding Site BS02

Receptor Information

>5tfj Chain A (length=215) Species: 9606 (Homo sapiens)

TEVVMENVTAFWEEGGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMMI
MGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVI
KACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLL
DSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHE
GSSYFYGTFSELQNL

Ligand information

• Ligand ID: DCP
• InChI: InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• InChIKey: RGWHQCVHVJXOKC-SHYZEUOFSA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
  OpenEye OEToolkits 1.5.0: C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
  OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
  CACTVS 3.341: NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
• Formula: C9 H16 N3 O13 P3
• Name: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
• ChEMBL: CHEMBL560403
• DrugBank: DB03258
• ZINC: ZINC000008215945
• PDB chain: 5tfj Chain A Residue 702

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tfj Thermodynamic correction of F508del-CFTR by ligand binding to a remote site in the mutated domain
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): W401 V440 T460 G461 G463 K464 T465 S466 Q493
• Binding residue (residue number reindexed from 1): W12 V19 T39 G40 G42 K43 T44 S45 Q72
• Annotation score: 1

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

External links

• PDB: RCSB:5tfj, PDBe:5tfj, PDBj:5tfj
• PDBsum: 5tfj
• UniProt: P13569|CFTR_HUMAN Cystic fibrosis transmembrane conductance regulator (Gene Name=CFTR)