Title : Crystallographic and molecular dynamics simulation analysis of NAD synthetase from methicillin resistant Staphylococcus aureus (MRSA).

Pub. Date : 2020 Dec 15

PMID : 33098904






3 Functional Relationships(s)
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Compound Name
Protein Name
Organism
1 NAD synthetase (NadE) catalyzes the last step in NAD biosynthesis, transforming deamido-NAD+ into NAD+ by a two-step reaction with co-substrates ATP and amide donor ammonia. nicotinic acid adenine dinucleotide AT695_RS07645 Staphylococcus aureus
2 NAD synthetase (NadE) catalyzes the last step in NAD biosynthesis, transforming deamido-NAD+ into NAD+ by a two-step reaction with co-substrates ATP and amide donor ammonia. nicotinic acid adenine dinucleotide AT695_RS07645 Staphylococcus aureus
3 We used this structure to perform molecular dynamics simulations of apo-enzyme, enzyme-substrate (NadE with ATP and NaAD) and enzyme-intermediate complexes (NadE with NaAD-AMP) to investigate key binding interactions and explore the conformational transitions and flexibility of the binding pocket. nicotinic acid adenine dinucleotide AT695_RS07645 Staphylococcus aureus