4ZZX

Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor

Summary for 4ZZX

Related4ZZY 4ZZZ 5A00
DescriptorPOLY [ADP-RIBOSE] POLYMERASE 2, 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (3 entities in total)
Functional Keywordstransferase
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains2
Total molecular weight82701.17
Authors
Primary citation
Papeo, G.M.E.,Posteri, H.,Borghi, D.,Busel, A.A.,Caprera, F.,Casale, E.,Ciomei, M.,Cirla, A.,Corti, E.,D'Anello, M.,Fasolini, M.,Forte, B.,Galvani, A.,Isacchi, A.,Khvat, A.,Krasavin, M.Y.,Lupi, R.,Orsini, P.,Perego, R.,Pesenti, E.,Pezzetta, D.,Rainoldi, S.,Riccardi-Sirtori, F.,Scolaro, A.,Sola, F.,Zuccotto, F.,Felder, E.R.,Donati, D.,Montagnoli, A.
Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58:6875-, 2015
PubMed: 26222319 (PDB entries with the same primary citation)
DOI: 10.1021/ACS.JMEDCHEM.5B00680
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.65 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.24440 2.8% 2.4%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

Molmil generated image of 4zzx
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Molmil generated image of 4zzx
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Molmil generated image of 4zzx
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More Biological unit images

Molmil generated image of 4zzx
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Molmil generated image of 4zzx
rotated about x axis by 90°
Molmil generated image of 4zzx
rotated about y axis by 90°
(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (4zzx.pdb1.gz [62.28 KB])
Coordinate files for Biological unit (4zzx.pdb2.gz [61.37 KB])