Structure of PDB 7kk3 Chain B Binding Site BS01

Receptor Information
>7kk3 Chain B (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFKKPPLLNNADSVQAKVE
MLDNLLDIEVAYSLLRGSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKY
VKNTAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGIL
SQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGE
VALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGT
GISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand ID2YQ
InChIInChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
InChIKeyHWGQMRYQVZSGDQ-HZPDHXFCSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C
OpenEye OEToolkits 1.9.2Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F
CACTVS 3.385Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
CACTVS 3.385Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
OpenEye OEToolkits 1.9.2Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F
FormulaC19 H14 F2 N6 O
Name(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one;
Talazoparib
ChEMBLCHEMBL3137320
DrugBankDB11760
ZINCZINC000072318110
PDB chain7kk3 Chain B 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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PDB7kk3 Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		H862 G863 G888 Y889 Y896 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		H189 G190 G215 Y216 Y223 K230 S231 Y234
Annotation score1
Binding affinityBindingDB: Ki=1.2nM,IC50=0.570000nM,EC50=2.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S231 Y234 E315
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:7kk3, PDBe:7kk3, PDBj:7kk3
PDBsum7kk3
PubMed33361107
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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