Structure of PDB 4und Chain B Binding Site BS01

Receptor Information
>4und Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
AEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
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 chain4und Chain B Residue 2011 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4und Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E763 H862 G863 G888 Y889 Y896 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		E102 H201 G202 G227 Y228 Y235 K242 S243 Y246
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) S243 Y246 E327
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:4und, PDBe:4und, PDBj:4und
PDBsum4und
PubMed28001384
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

[Back to BioLiP]