Structure of PDB 5ebt Chain A Binding Site BS02

Receptor Information
>5ebt Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEY
LITYQIMKPE
Ligand information
Ligand ID5N8
InChIInChI=1S/C23H17F5N6O2/c1-12-10-34-17(29-32-21(34)23(26,27)28)11-33(12)20(36)13-5-4-6-14(9-13)22(24,25)18-15-7-2-3-8-16(15)19(35)31-30-18/h2-9,12H,10-11H2,1H3,(H,31,35)/t12-/m0/s1
InChIKeySRNBPLVNLYRSLY-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
OpenEye OEToolkits 2.0.4C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F
OpenEye OEToolkits 2.0.4CC1Cn2c(nnc2C(F)(F)F)CN1C(=O)c3cccc(c3)C(C4=NNC(=O)c5c4cccc5)(F)F
CACTVS 3.385C[CH]1Cn2c(CN1C(=O)c3cccc(c3)C(F)(F)C4=NNC(=O)c5ccccc45)nnc2C(F)(F)F
FormulaC23 H17 F5 N6 O2
Name4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
ChEMBLCHEMBL3740017
DrugBank
ZINCZINC000584904894
PDB chain5ebt Chain A Residue 1402 [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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PDB5ebt Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 F1197 D1198 H1201 A1202 F1208 I1212 Y1213 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 F84 F93 D94 H97 A98 F104 I108 Y109 S117 Y120 I124
Annotation score1
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:5ebt, PDBe:5ebt, PDBj:5ebt
PDBsum5ebt
PubMed26546219
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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