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Citation: ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung. Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Physico-Chimica Sinica, ;2009, 25(03): 417-422. doi: 10.3866/PKU.WHXB20090304 shu

Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors

1.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Received Date: 4 November 2008
Available Online: 13 January 2009

The three dimensional structure of human serine racemase (hSR) was modeled and refined using homology modeling and molecular dynamics simulation. This model was assessed by profile-3D and procheck, which confirmed that the refined model was reliable. Complex structures of peptide inhibitors with hSR were obtained and investigated through ligand-receptor docking studies by a molecular docking program, affinity. The binding pattern predicted by the affinity module revealed that important residues interacted with the peptide inhibitors and the module provided further refinement of the hSR/inhibitor binding interaction that may be used as a basis for new structure-based design efforts.
- Human serine racemase,
- Molecular dynamics simulation,
- Molecular docking,
- Homology modeling
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