Structure of PDB 4bjc Chain A Binding Site BS01

Receptor Information
>4bjc Chain A (length=197) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAGI
YFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQ
FSHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
Ligand information
Ligand IDRPB
InChIInChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKeyHMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
CACTVS 3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
FormulaC19 H18 F N3 O
NameRucaparib
ChEMBLCHEMBL1173055
DrugBankDB12332
ZINCZINC000000025958
PDB chain4bjc Chain A Residue 2162 [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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PDB4bjc Evaluation and Structural Basis for the Inhibition of Tankyrases by Parp Inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 A1062 K1067 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 Y101 F102 A103 K108 S109 Y112 E174
Annotation score1
Binding affinityMOAD: ic50=14nM
PDBbind-CN: -logKd/Ki=7.85,IC50=14nM
BindingDB: IC50=890nM
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

View graph for
Molecular Function
External links
PDB RCSB:4bjc, PDBe:4bjc, PDBj:4bjc
PDBsum4bjc
PubMed24900770
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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