6NRI

Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83

Summary for 6NRI

Related6NRF 6NRG 6NRH
DescriptorPoly [ADP-ribose] polymerase 1, (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide, CITRIC ACID, ... (6 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 weight30764.45
Authors
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
X-RAY DIFFRACTION (2.2 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.24450 5.3% 1.2%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution