Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63

Summary for 6NRH

Related6NRF 6NRG
DescriptorPoly [ADP-ribose] polymerase 1, 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide, SULFATE ION, ... (5 entities in total)
Functional Keywordsparp-1, poly(adp-ribose) polymerase, parp inhibitor, parp1, artd1, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total molecular weight31097.34
Langelier, M.F.,Pascal, J.M. (deposition date: 2019-01-23, release date: 2019-08-14)
Primary citation
Velagapudi, U.K.,Langelier, M.F.,Delgado-Martin, C.,Diolaiti, M.E.,Bakker, S.,Ashworth, A.,Patel, B.A.,Shao, X.,Pascal, J.M.,Talele, T.T.
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.
J.Med.Chem., 62:5330-5357, 2019
PubMed: 31042381 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01709
MImport into Mendeley
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.15860 1.9% 2.5%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution