Modeling of the Enzyme-Substrate Complexes of Human Poly(ADP-Ribose) Polymerase 1.
作者： D. K. Nilov , S. V. Pushkarev , I. V. Gushchina , G. A. Manasaryan , K. I. Kirsanov
DOI: 10.1134/S0006297920010095
关键词:
摘要: Poly(ADP-ribose) polymerase 1 (PARP-1) is a key DNA repair enzyme and an important target in cancer treatment. Conventional methods of studying the reaction mechanism PARP-1 have limitations because complex structure substrates; however, necessary data can be obtained by molecular modeling. In this work, dynamics model for enzyme-substrate containing NAD+ molecule end poly(ADP-ribose) chain form ADP was first time. Interactions with active site residues been characterized where Gly863, Lys903, Glu988 play crucial role, SN1-like enzymatic ADP-ribosylation has proposed. Models complexes more sophisticated two-unit fragments growing polymer as well competitive inhibitors 3-aminobenzamide 7-methylguanine docking.
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