Structure of PDB 5lx6 Chain A Binding Site BS01

Receptor Information

>5lx6 Chain A (length=191) Species: 9606 (Homo sapiens)

SMNLERLAENTGEFQEVVRAFYDTLDAARSSIRVVRVERVSHPLLQQQYE
LYRERLLQRCERRPVEQVLYHGTTAPAVPDICAHGFNRSFCGRNATVYGK
GVYFARRASLSVQDRYSPPNADGHKAVFVARVLTGDYGQGRRGLRAPPLR
GPGHVLLRYDSAVDCICQPSIFVIFHDTQALPTHLITCEHV

Ligand information

• Ligand ID: 78P
• InChI: InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
• InChIKey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
  ACDLabs 10.04: O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
  CACTVS 3.341: C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
  CACTVS 3.341: C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
  OpenEye OEToolkits 1.5.0: C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
• Formula: C13 H16 N4 O
• Name: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium;
  Veliparib
• ChEMBL: CHEMBL506871
• DrugBank: DB07232
• ZINC: ZINC000084610155
• PDB chain: 5lx6 Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lx6 Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): H887 G888 C907 Y919 S927 Y932
• Binding residue (residue number reindexed from 1): H71 G72 C91 Y103 S111 Y116
• Annotation score: 1
• Binding affinity: MOAD: ic50=1900nM
  PDBbind-CN: -logKd/Ki=5.72,IC50=1900nM
  BindingDB: IC50=43800nM

Enzymatic activity

• Enzyme Commision number: 2.4.2.-

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:5lx6, PDBe:5lx6, PDBj:5lx6
• PDBsum: 5lx6
• PubMed: 28001384
• UniProt: Q53GL7|PAR10_HUMAN Protein mono-ADP-ribosyltransferase PARP10 (Gene Name=PARP10)