Structure of PDB 4hhz Chain C Binding Site BS01

Receptor Information
>4hhz Chain C (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 ID15S
InChIInChI=1S/C27H29FN4O3/c1-17(27(35)31-12-9-19(10-13-31)18-5-7-21(28)8-6-18)30-24(33)16-32-14-11-20-3-2-4-22-25(20)23(32)15-29-26(22)34/h2-9,17,23H,10-16H2,1H3,(H,29,34)(H,30,33)/t17-,23-/m0/s1
InChIKeyGXUDQLGOCXKORM-SBUREZEXSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C5=CCN(C(=O)C(NC(=O)CN4C2c3c(cccc3C(=O)NC2)CC4)C)CC5
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4[C@@H]3CNC5=O
CACTVS 3.370C[C@H](NC(=O)CN1CCc2cccc3C(=O)NC[C@H]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
CACTVS 3.370C[CH](NC(=O)CN1CCc2cccc3C(=O)NC[CH]1c23)C(=O)N4CCC(=CC4)c5ccc(F)cc5
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCC(=CC1)c2ccc(cc2)F)NC(=O)CN3CCc4cccc5c4C3CNC5=O
FormulaC27 H29 F N4 O3
NameN-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide
ChEMBL
DrugBank
ZINCZINC000095585844
PDB chain4hhz Chain C 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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PDB4hhz 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.
Resolution2.7199 Å
Binding residue
(original residue number in PDB)		Y49 L108 H201 G202 R217 I218 A219 P220 Y228 Y235 F236 S243 Y246 E327
Binding residue
(residue number reindexed from 1)		Y49 L108 H201 G202 R217 I218 A219 P220 Y228 Y235 F236 S243 Y246 E327
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,IC50=0.019uM
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:4hhz, PDBe:4hhz, PDBj:4hhz
PDBsum4hhz
PubMed23473053
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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