Structure of PDB 7kkq Chain D Binding Site BS01

Receptor Information
>7kkq Chain D (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDAGGIFNRYNVIRIQKVVNKK
LRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYIGGM
FGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLG
KSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLIT
YQIMKP
Ligand information
Ligand ID78P
InChIInChI=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
InChIKeyJNAHVYVRKWKWKQ-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
CACTVS 3.341C[C@@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
FormulaC13 H16 N4 O
Name(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium;
Veliparib
ChEMBLCHEMBL506871
DrugBankDB07232
ZINCZINC000084610155
PDB chain7kkq Chain D Residue 9001 [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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PDB7kkq Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		H1184 G1185 Y1213 F1214 A1215 K1220 S1221 Y1224 I1228 E1291
Binding residue
(residue number reindexed from 1)		H77 G78 Y106 F107 A108 K113 S114 Y117 I121 E184
Annotation score1
Binding affinityBindingDB: IC50=10715nM
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:7kkq, PDBe:7kkq, PDBj:7kkq
PDBsum7kkq
PubMed33361107
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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