Structure of PDB 4pjt Chain B Binding Site BS01

Receptor Information
>4pjt Chain B (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSDSQILDLSNRFYTLIPHDPLLNNADSVQAKVEMLDNLLDI
EVAYSLLRGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTH
NAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQG
LRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVAL
GNMYELKHASSKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSG
VNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
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 chain4pjt Chain B Residue 1105 [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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PDB4pjt Structural basis for the inhibition of poly(ADP-ribose) polymerases 1 and 2 by BMN 673, a potent inhibitor derived from dihydropyridophthalazinone.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H862 G863 G888 Y889 Y896 F897 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		H186 G187 G212 Y213 Y220 F221 K227 S228 Y231
Annotation score1
Binding affinityMOAD: ic50=0.57nM
BindingDB: 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) S228 Y231 E310
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:4pjt, PDBe:4pjt, PDBj:4pjt
PDBsum4pjt
PubMed25195882
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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