Structure of PDB 5al3 Chain B Binding Site BS02

Receptor Information
>5al3 Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand IDTGW
InChIInChI=1S/C14H11Cl2N3O/c1-19-12-10(3-2-6-17-12)14(20)18-13(19)9-5-4-8(15)7-11(9)16/h2-7,13H,1H3,(H,18,20)/t13-/m1/s1
InChIKeyREZFMSXTMURZKT-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)NC1c3ccc(cc3Cl)Cl
CACTVS 3.385CN1[C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl
CACTVS 3.385CN1[CH](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
FormulaC14 H11 Cl2 N3 O
Name(2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINCZINC000013566713
PDB chain5al3 Chain B Residue 3166 [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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PDB5al3 Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 H1048 Y1050 Y1060 F1061 A1062 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 H97 Y99 Y109 F110 A111 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=11000nM
BindingDB: IC50=11000nM
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:5al3, PDBe:5al3, PDBj:5al3
PDBsum5al3
PubMed26183543
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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