Structure of PDB 6kro Chain A Binding Site BS01

Receptor Information
>6kro Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand IDDU9
InChIInChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+
InChIKeyKZUPFZKALLNBBV-CALCHBBNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C
OpenEye OEToolkits 2.0.7CC1CN(CC(O1)C)c2cc3c(c(c2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2cc(F)c3c(c2)N(C)C(=O)C34CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5
FormulaC27 H35 F N6 O3
Name6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoranyl-1-methyl-1'-(8-methyl-4-oxidanylidene-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-one
ChEMBLCHEMBL4449082
DrugBank
ZINC
PDB chain6kro Chain A Residue 1201 [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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PDB6kro Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 P1034 F1035 A1049 Y1050 Y1060 F1061 A1062 K1067 S1068 Y1071 G1074 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 S82 P83 F84 A98 Y99 Y109 F110 A111 K116 S117 Y120 G123 I124
Annotation score1
Binding affinityMOAD: ic50=39.2nM
BindingDB: IC50=3.1nM
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:6kro, PDBe:6kro, PDBj:6kro
PDBsum6kro
PubMed32202790
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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