| http://purl.uniprot.org/citations/31318548 | http://www.w3.org/1999/02/22-rdf-syntax-ns#type | http://purl.uniprot.org/core/Journal_Citation |
| http://purl.uniprot.org/citations/31318548 | http://www.w3.org/2000/01/rdf-schema#comment | "Uracil DNA glycosylase catalyzes the N-glycosidic bond cleavage of uracil, thereby initiating the base excision repair mechanism for this DNA lesion. Here we employ hybrid quantum mechanics/molecular mechanics calculations to investigate the exact mechanism of the nucleophile attack and the role of the conserved His148 residue. Our calculations suggest that the C1'-N1 bond dissociation proceeds by a migration of the electrophilic sugar in the direction of the water nucleophile, resulting in a planar, oxocarbenium-like transition state. The subsequent nucleophile addition and proton transfer to a nearby base occur without a barrier. We assign the role of a proton acceptor to His148 and elucidate why mutations of this residue curtail the enzymatic activity but do not fully suppress it."xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.org/dc/terms/identifier | "doi:10.1021/acs.jctc.8b01305"xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/author | "Rossbach S."xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/author | "Ochsenfeld C."xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/author | "Naydenova E."xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/date | "2019"xsd:gYear |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/name | "J Chem Theory Comput"xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/pages | "4344-4350"xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/title | "QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148."xsd:string |
| http://purl.uniprot.org/citations/31318548 | http://purl.uniprot.org/core/volume | "15"xsd:string |
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