Structure of PDB 6nrj Chain A Binding Site BS01

Receptor Information
>6nrj Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKN
THATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFA
GILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLIL
LGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVP
LGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand IDKYJ
InChIInChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
InChIKeyUNPLREWLHBUEMG-STZFKDTASA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)C=C4C(=O)c5cccc(c5O4)C(=O)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[nH]c(n2)CCNC(=O)c3ccc(cc3)/C=C\4/C(=O)c5cccc(c5O4)C(=O)N
CACTVS 3.385NC(=O)c1cccc2C(=O)/C(Oc12)=C/c3ccc(cc3)C(=O)NCCc4[nH]c5ccccc5n4
ACDLabs 12.01NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
FormulaC26 H20 N4 O4
Name(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
ChEMBLCHEMBL4515830
DrugBank
ZINC
PDB chain6nrj 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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PDB6nrj Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		H862 G863 R878 A880 G888 Y889 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		H92 G93 R108 A110 G118 Y119 Y126 F127 S134 Y137
Annotation score1
Binding affinityMOAD: ic50=36nM
PDBbind-CN: -logKd/Ki=7.44,IC50=36nM
BindingDB: IC50=36nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S134 Y137 E218
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:6nrj, PDBe:6nrj, PDBj:6nrj
PDBsum6nrj
PubMed31042381
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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