Computational investigation of functional water molecules in GPCRs bound to G protein or arrestin.

Hu, Jiaqi; Sun, Xianqiang; Kang, Zhengzhong; Cheng, Jianxin

Hu, Jiaqi; Sun, Xianqiang; Kang, Zhengzhong; Cheng, Jianxin.

Affiliation

Hu J; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, Nanchang, China.
Sun X; AutoDrug Biotech Co. Ltd, No. 58 XiangKe Rd., Pudong New Area, Shanghai, China.
Kang Z; AutoDrug Biotech Co. Ltd, No. 58 XiangKe Rd., Pudong New Area, Shanghai, China. zhengzhong.kang@autodrug.ai.
Cheng J; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science & Technology Normal University, Nanchang, China. chengjx567@mail.ecust.edu.cn.

J Comput Aided Mol Des ; 37(2): 91-105, 2023 02.

Article in En | MEDLINE | ID: mdl-36459325

Subject(s)

Arrestin; Water; Arrestin/chemistry; Arrestin/metabolism; Water/metabolism; Receptors, G-Protein-Coupled/chemistry; GTP-Binding Proteins/metabolism; Rhodopsin/chemistry; Rhodopsin/metabolism

Key words

Biased agonist; Functional hydration sites; GPCR; Inhomogeneous fluid theory; Water molecules

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Water / Arrestin Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2023 Document type: Article Affiliation country: China Country of publication: Netherlands

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