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Computational prediction and validation of specific EmbR binding site on PknH

Synthetic and Systems Biotechnology 2021年第4期6卷 429-436页

作者： Insung Na Huanqin Dai Hantian Li Anvita Gupta David Kreda Powell Zhang Xiangyin Chen Lixin Zhang Gil Alterovitz Computational Health Informatics Program Boston Children’s Hospital/Harvard Medical SchoolBostonMA 02115USA Department of Medicine Brigham and Women’s Hospital/Harvard Medical SchoolBostonMA 02115USA State Key Laboratory of Mycology Institute of MicrobiologyBeijing100101 China Department of Computer Sciences Stanford UniversityStanford CA 94305USA Center for Biomedical Informatics Harvard Medical SchoolBostonMA 02115USA State Key Laboratory of Bioreactor Engineering East China University of Science and TechnologyShanghaiChina Department of Biology The Johns Hopkins UniversityBaltimoreMD 21218USA Lexington High School BostonMA 02115USA

Tuberculosis drug resistance continues to threaten global health but the underline molecular mechanisms are not ***(EMB),one of the well-known first-line drugs in tuberculosis treatment is,unfortunately,not free from drug resistance *** studies have shown that some genetic mutations in Mycobacterium tuberculosis(Mtb)EmbR,and EmbC/A/B genes cause EMB ***-PknH pair controls embC/A/B operon,which encodes EmbC/A/B genes,and EMB interacts with EmbA/B ***,the EmbR binding site on PknH was *** conducted molecular simulation on the EmbR-peptides binding structures and discovered phosphorylated PknH 273-280(N′-HEALS^(P)DPD-C′)makesβstrand with the EmbR FHA domain,asβ-MoRF(MoRF;molecular recognition feature)does at its binding *** bond number analysis also supported the peptides’β-MoRF forming activity at the EmbR FHA ***,we discovered that previously known phosphorylation residues might have their chronological order according to the phosphorylation *** discovery validated that Mtb PknH 273-280(N′-HEALSDPD-C′)has reliable EmbR binding *** approach is revolutionary in the computer-aided drug discovery field,because it is the first trial to discover the protein-protein interaction site,and find binding partner in nature from this site.

关键词： Disorder-to-order transition Protein intrinsic disorder binding site prediction Drug resistance Molecular simulation

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