Unraveling allosteric landscapes of allosterome with ASD

Author:

Liu Xinyi12,Lu Shaoyong12,Song Kun12,Shen Qiancheng123,Ni Duan1,Li Qian23,He Xinheng12,Zhang Hao2,Wang Qi4,Chen Yingyi12,Li Xinyi12,Wu Jing23,Sheng Chunquan56,Chen Guoqiang1,Liu Yaqin1,Lu Xuefeng3,Zhang Jian126ORCID

Affiliation:

1. State Key Laboratory of Oncogenes and Related Genes, Renji Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai 200127, China

2. Medicinal Bioinformatics Center, Shanghai Jiao Tong University School of Medicine (SJTU-SM), Shanghai 200025, China

3. Department of Assisted Reproduction, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine (SJTU-SM), Shanghai 200011, China

4. China National Pharmaceutical Industry Information Center, Shanghai, 200040, China

5. School of Pharmacy, Second Military Medical University, Shanghai, 200433, China

6. School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China

Abstract

Abstract Allosteric regulation is one of the most direct and efficient ways to fine-tune protein function; it is induced by the binding of a ligand at an allosteric site that is topographically distinct from an orthosteric site. The Allosteric Database (ASD, available online at http://mdl.shsmu.edu.cn/ASD) was developed ten years ago to provide comprehensive information related to allosteric regulation. In recent years, allosteric regulation has received great attention in biological research, bioengineering, and drug discovery, leading to the emergence of entire allosteric landscapes as allosteromes. To facilitate research from the perspective of the allosterome, in ASD 2019, novel features were curated as follows: (i) >10 000 potential allosteric sites of human proteins were deposited for allosteric drug discovery; (ii) 7 human allosterome maps, including protease and ion channel maps, were built to reveal allosteric evolution within families; (iii) 1312 somatic missense mutations at allosteric sites were collected from patient samples from 33 cancer types and (iv) 1493 pharmacophores extracted from allosteric sites were provided for modulator screening. Over the past ten years, the ASD has become a central resource for studying allosteric regulation and will play more important roles in both target identification and allosteric drug discovery in the future.

Funder

National Natural Science Foundation of China

Shanghai Sailing Program

Shanghai Health and Family Planning Commission

Chinese National Precise Medical Research key project

Shanghai Municipal Education Commission

Shanghai Science and Technology Innovation

Natural Science Foundation of Shanghai Municipal Commission of Health and Family Planning

Shanghai Natural Science Foundation

Publisher

Oxford University Press (OUP)

Subject

Genetics

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