Citation: XU Shi-Wen, LIN Dong-Qiang, YAO Shan-Jing. Evaluation of Molecular Binding Modes on Site II of Human Serum Albumin[J]. Acta Physico-Chimica Sinica, ;2016, 32(7): 1819-1828. doi: 10.3866/PKU.WHXB201604151 shu

Evaluation of Molecular Binding Modes on Site II of Human Serum Albumin

Key Laboratory of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 18 January 2016
Revised Date: 15 April 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21476198, 21276228, 21576233).

Human serum albumin (HSA) is an extracellular protein that has the highest concentration in blood plasma and is a carrier for many small molecules. HSA has an exceptional binding capacity for many endogenous and exogenous ligands, and contains two main binding sites with high affinity for diverse substances, named Site I and Site II. The binding cavity of Site II is more active and has greater ligand affinity than that of Site I. In this study, molecular simulation methods were used to investigate the molecular interactions between Site II and twelve Site II-specific ligands. The results showed that hydrophobic interactions were the main driving force for binding, with electrostatic interactions playing a secondary role. The key residues and binding mode on Site II were identified with the computational alanine-scanning approach. Three layers were found from the entrance to the interior of the binding pocket, contributing electrostatic interactions, hydrophobic interactions and mixed interactions, respectively. Finally, molecular docking and molecular dynamics were used to predict the binding mode of L-tryptophan on Site II. The results provided insights into the binding mode of Site II on HSA, which could guide the design of new Site II-specific drugs and ligands for the efficient separation of HSA.
- Human serum albumin,
- Site II,
- Molecular docking,
- Molecular dynamics,
- Binding mode
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