Structure of PDB 8hlr Chain B Binding Site BS01

Receptor Information
>8hlr Chain B (length=350) 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
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand ID25I
InChIInChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
InChIKeyXJGXCBHXFWBOTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F
CACTVS 3.385Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
FormulaC22 H16 F4 N6 O2
NameFluzoparib;
SHR3162
ChEMBL
DrugBank
ZINC
PDB chain8hlr Chain B Residue 1101 [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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PDB8hlr Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to Fluzoparib (SHR3162)
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D766 H862 G863 R878 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		D105 H201 G202 R217 Y235 F236 S243 Y246
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:8hlr, PDBe:8hlr, PDBj:8hlr
PDBsum8hlr
PubMed
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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