6I8T

THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH AN ISOINDOLINONE INHIBITOR

Summary for 6I8T

DescriptorPoly [ADP-ribose] polymerase 1, (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide (3 entities in total)
Functional Keywordstransferase, chicken parp1, inhibitor complex, adp-ribosylation, dna damage
Biological sourceGallus gallus (Chicken)
Total number of polymer chains1
Total molecular weight40983.1
Authors
Casale, E.,Papeo, G.,Montagnoli, A. (deposition date: 2018-11-21, release date: 2019-05-01)
Primary citation
Papeo, G.,Orsini, P.,Avanzi, N.R.,Borghi, D.,Casale, E.,Ciomei, M.,Cirla, A.,Desperati, V.,Donati, D.,Felder, E.R.,Galvani, A.,Guanci, M.,Isacchi, A.,Posteri, H.,Rainoldi, S.,Riccardi-Sirtori, F.,Scolaro, A.,Montagnoli, A.
Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Acs Med.Chem.Lett., 10:534-538, 2019
PubMed: 30996792 (PDB entries with the same primary citation)
DOI: 10.1021/acsmedchemlett.8b00569
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.1 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2816 0.6% 6.6% 2.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution