Structure of PDB 6nrj Chain A

Receptor sequence
>6nrjA (length=240) Species: 9606 (Homo sapiens) [Search protein sequence]
KSKLPKPVQDLIKMIFGDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKN
THATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFA
GILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLIL
LGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVP
LGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
3D structure
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.
ChainA
Resolution1.65 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 KYJ A H862 G863 R878 A880 G888 Y889 Y896 F897 S904 Y907 H92 G93 R108 A110 G118 Y119 Y126 F127 S134 Y137 MOAD: ic50=36nM
PDBbind-CN: -logKd/Ki=7.44,IC50=36nM
BindingDB: IC50=36nM
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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