Protein dynamics and structural waters in bromodomains.
作者： Xiaoxiao Zhang , Kai Chen , Yun-Dong Wu , Olaf Wiest
DOI: 10.1371/JOURNAL.PONE.0186570
关键词:
摘要: Bromodomains are epigenetic readers of acetylated lysines that integral parts histone tails. The 61 bromodomains in humans structurally highly conserved but specifically bind to widely varying recognition motifs, suggesting dynamic rather than static factors responsible for selectivity. To test this hypothesis, the dynamics binding sites and structural water molecules four (ATAD2, BAZ2B, BRD2(1) CREBBP) representing different subtypes is studied with 1 μs MD simulations using RSFF2 force field. ZA-loops BC-loops between leads distinct patterns opening closing pocket. This turn determines energetic properties waters pocket, these not only important itself, as has been proposed previously, also contribute selectivity bromodomains.
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