Structure of PDB 1uk1 Chain A Binding Site BS01

Receptor Information
>1uk1 Chain A (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
VEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDFRQ
InChIInChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
InChIKeyPNPFDRCIGCUCMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1cccc2c1C(=O)NC(=O)N2CCCCN4CC=C(c3ccccc3)CC4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CCN(CC2)CCCCN3c4cccc(c4C(=O)NC3=O)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC[N@@](CC2)CCCCN3c4cccc(c4C(=O)NC3=O)F
CACTVS 3.341Fc1cccc2N(CCCCN3CCC(=CC3)c4ccccc4)C(=O)NC(=O)c12
FormulaC23 H24 F N3 O2
Name5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE
ChEMBLCHEMBL361054
DrugBankDB07787
ZINCZINC000006579056
PDB chain1uk1 Chain A Residue 501 [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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PDB1uk1 Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D766 L769 H862 G863 I879 A880 Y889 Y896 A898 S904 Y907
Binding residue
(residue number reindexed from 1)		D105 L108 H201 G202 I218 A219 Y228 Y235 A237 S243 Y246
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.22,IC50=60nM
BindingDB: IC50=60nM
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:1uk1, PDBe:1uk1, PDBj:1uk1
PDBsum1uk1
PubMed15293985
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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