Structure of PDB 8fyy Chain A Binding Site BS02

Receptor Information

>8fyy Chain A (length=238) Species: 9606 (Homo sapiens)

SKLPKPVQDLIKMIFDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTH
ATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGI
LSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLG
EVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLG
TGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK

Ligand information

• Ligand ID: FRU
• InChI: InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
• InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(OC1(O)CO)CO
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
  CACTVS 3.341: OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)(CO)O)O)O)O
  CACTVS 3.341: OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
• Formula: C6 H12 O6
• Name: beta-D-fructofuranose;
  beta-D-fructose;
  D-fructose;
  fructose
• ChEMBL: CHEMBL604608
• ZINC: ZINC000001529270
• PDB chain: 8fyy Chain B Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8fyy Novel modifications of PARP inhibitor veliparib increase PARP1 binding to DNA breaks
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): P942 G944 K945 H946
• Binding residue (residue number reindexed from 1): P170 G172 K173 H174
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.4.2.-
  2.4.2.30: NAD(+) ADP-ribosyltransferase.

Gene Ontology

Molecular Function

• GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

External links

• PDB: RCSB:8fyy, PDBe:8fyy, PDBj:8fyy
• PDBsum: 8fyy
• PubMed: 38372302
• UniProt: P09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)