Structure of PDB 4hhy Chain A Binding Site BS01

Receptor Information
>4hhy Chain A (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 ID15R
InChIInChI=1S/C33H30FN5O4/c34-26-9-8-19(17-27-22-5-1-2-6-23(22)31(41)37-36-27)16-25(26)33(43)38-13-10-21(11-14-38)32(42)39-15-12-20-4-3-7-24-29(20)28(39)18-35-30(24)40/h1-9,16,21,28H,10-15,17-18H2,(H,35,40)(H,37,41)/t28-/m0/s1
InChIKeyCSCBNPVHZXDTDS-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7c6C5CNC7=O)F
ACDLabs 12.01O=C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc(c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[CH]5c67
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7c6[C@@H]5CNC7=O)F
CACTVS 3.370Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCC(CC4)C(=O)N5CCc6cccc7C(=O)NC[C@H]5c67
FormulaC33 H30 F N5 O4
Name(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
ChEMBL
DrugBank
ZINCZINC000095582651
PDB chain4hhy Chain A Residue 401 [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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PDB4hhy Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
Resolution2.3637 Å
Binding residue
(original residue number in PDB)		L108 D109 H201 G202 R217 A219 Y228 G233 Y235 S243 Y246 E327
Binding residue
(residue number reindexed from 1)		L108 D109 H201 G202 R217 A219 Y228 G233 Y235 S243 Y246 E327
Annotation score1
Binding affinityMOAD: ic50=1.92nM
BindingDB: IC50=1.9nM
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:4hhy, PDBe:4hhy, PDBj:4hhy
PDBsum4hhy
PubMed23473053
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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