Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspective

• Published in: Biochimica et biophysica acta. General subjects Vol. 1862; no. 3; pp. 576 - 588
• Main Authors: Shi, Danfeng, Zhou, Shuangyan, Liu, Xuewei, Zhao, Chenxi, Liu, Huanxiang, Yao, Xiaojun
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.03.2018
• Subjects: Amino Acid Motifs; Amino Acids - chemistry; Antibodies, Monoclonal - chemistry; Antibodies, Monoclonal - metabolism; Antibodies, Monoclonal - pharmacology; Antineoplastic Agents, Immunological - chemistry; Antineoplastic Agents, Immunological - metabolism; B7-H1 Antigen - chemistry; B7-H1 Antigen - genetics; B7-H1 Antigen - immunology; B7-H1 Antigen - metabolism; Crystallography, X-Ray; Drug Design; Humans; Ligands; Models, Molecular; Molecular Dynamics Simulation; Monoclonal antibody; Mutagenesis, Site-Directed; PD-1; PD-L1; Peptide Fragments - chemistry; Peptide Fragments - metabolism; Programmed Cell Death 1 Receptor - chemistry; Programmed Cell Death 1 Receptor - metabolism; Protein Conformation; Protein Interaction Mapping; Virtual alanine scanning mutagenesis; PD-L1; Virtual alanine scanning mutagenesis; Monoclonal antibody; Molecular dynamics simulation; PD-1

The inhibitors blocking the interaction between programmed cell death protein 1(PD-1) and programmed death-ligand 1(PD-L1) can activate the immune response of T cell and eliminate cancer cells. The crystallographic studies have provided structural insights of the interactive interfaces between PD-L1...