Structure of PDB 6ntu Chain A Binding Site BS01

Receptor Information

>6ntu Chain A (length=241) Species: 9606 (Homo sapiens)

KSKLPKPVQDLIKMIFGGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVK
NTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNF
AGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLI
LLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDV
PLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK

Ligand information

• Ligand ID: GLC
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-DVKNGEFBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-glucopyranose;
  alpha-D-glucose;
  D-glucose;
  glucose
• ChEMBL: CHEMBL423707
• ZINC: ZINC000003861213
• PDB chain: 6ntu Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ntu Structural basis for allosteric PARP-1 retention on DNA breaks.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G944 K945 H946
• Binding residue (residue number reindexed from 1): G175 K176 H177
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S904 Y907 E988
• Catalytic site (residue number reindexed from 1): S135 Y138 E219
• 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:6ntu, PDBe:6ntu, PDBj:6ntu
• PDBsum: 6ntu
• PubMed: 32241924
• UniProt: P09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)