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Structure of PDB 1uk0 Chain B Binding Site BS01

Receptor Information
>1uk0 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
VEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEA
EIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSAN
ISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDFRM
InChIInChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
InChIKeyLOFDUAJQRUYHBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc2c1N=C(NC2=O)CCCN3CCC(=CC3)c4ccc(cc4)F
OpenEye OEToolkits 1.5.0Cc1cccc2c1N=C(NC2=O)CCC[N@@]3CCC(=CC3)c4ccc(cc4)F
CACTVS 3.341Cc1cccc2C(=O)NC(=Nc12)CCCN3CCC(=CC3)c4ccc(F)cc4
ACDLabs 10.04Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4
FormulaC23 H24 F N3 O
Name2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE
ChEMBLCHEMBL401843
DrugBankDB03072
ZINCZINC000005892749
PDB chain1uk0 Chain B Residue 502 [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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PDB1uk0 Inhibitor-induced structural change of the active site of human poly(ADP-ribose) polymerase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D109 H201 G202 Y235 F236 S243 Y246 E327
Binding residue
(residue number reindexed from 1)		D109 H201 G202 Y235 F236 S243 Y246 E327
Annotation score1
Binding affinityBindingDB: IC50=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) S243 Y246 E327
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:1uk0, PDBe:1uk0, PDBj:1uk0
PDBsum1uk0
PubMed14706823
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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