Structure of PDB 6vkk Chain A Binding Site BS01

Receptor Information
>6vkk Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
AEMLDNLLDIEVAYSLLRGSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRK
YVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRT
TNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPI
GLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDG
VDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand IDRPB
InChIInChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
InChIKeyHMABYWSNWIZPAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc4cc2c1c(nc(c1CCNC2=O)c3ccc(cc3)CNC)c4
CACTVS 3.385CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34
OpenEye OEToolkits 1.9.2CNCc1ccc(cc1)c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3
FormulaC19 H18 F N3 O
NameRucaparib
ChEMBLCHEMBL1173055
DrugBankDB12332
ZINCZINC000000025958
PDB chain6vkk Chain A 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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PDB6vkk Structural basis for allosteric PARP-1 retention on DNA breaks.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E763 H862 G863 G888 Y889 Y896 F897 A898 S904 Y907
Binding residue
(residue number reindexed from 1)		E102 H196 G197 G222 Y223 Y230 F231 A232 S238 Y241
Annotation score1
Binding affinityBindingDB: Ki=1.4nM,IC50=3.2nM,EC50=4.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S238 Y241 E322
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:6vkk, PDBe:6vkk, PDBj:6vkk
PDBsum6vkk
PubMed32241924
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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