4OPX

Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide

Summary for 4OPX

Related4DQY 4OQA 4OQB
DescriptorPoly [ADP-ribose] polymerase 1, DNA (26-MER), ZINC ION, ... (5 entities in total)
Functional Keywordszinc finger, dna binding, parp, polymerase, dna repair, poly(adp-ribosyl)ation, transferase-dna-transferase inhibitor complex, transferase/dna/transferase inhibitor
Biological sourceHomo sapiens (human)
Cellular locationNucleus  P09874 P09874
Total number of polymer chains6
Total molecular weight191547.23
Authors
Pascal, J.M.,Steffen, J.D. (deposition date: 2014-02-06, release date: 2014-07-02, Last modification date: 2017-07-26)
Primary citation
Patel, M.R.,Bhatt, A.,Steffen, J.D.,Chergui, A.,Murai, J.,Pommier, Y.,Pascal, J.M.,Trombetta, L.D.,Fronczek, F.R.,Talele, T.T.
Discovery and Structure-Activity Relationship of Novel 2,3-Dihydrobenzofuran-7-carboxamide and 2,3-Dihydrobenzofuran-3(2H)-one-7-carboxamide Derivatives as Poly(ADP-ribose)polymerase-1 Inhibitors.
J.Med.Chem., 57:5579-5601, 2014
PubMed: 24922587 (PDB entries with the same primary citation)
DOI: 10.1021/jm5002502
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (3.314 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.335204.7%9.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload