Crystal structure of cd147 extracellular region and use thereof
AssigneeZhinan Chen
InventorsZhinan Chen, Ping Zhu, Xiaoling Yu, Bin Yang, Xiangmin Yang, Zheng Zhang
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Abstract
A crystal, a preparation method and 3D structure of CD147 extracellular region are provided. Such 3D structure is useful in the determination of the active site of CD147 extracellular region by computer modeling or molecular docking method. The crystal and/or 3D structure are useful in a structure-based drug design and the selection of an antibody, a ligand or an interacting molecule of CD 147 extracellular region.
Claims25
A crystal or model of CD147 (HAb18G/CD147, Basigin, EMMPRIN, M6, Neurothelin) extracellular region, wherein the crystal has P41212 space group in a tetragonal crystal system and an amino acid sequence as shown in SEQ ID NO:
- 1, and the model has a three dimensional (3D) structure as in table 1.
The crystal of a complex of CD147 extracellular region with anti-CD147 antibody HAb18, an integrin, a ligand or another interacting molecule.
A complex of CD147 extracellular region with anti-CD147 antibody HAb18 determined by computer modeling docking, wherein there are 3 peptide chains in a molecular docking model of CD147 extracellular region and monoclonal antibody HAb18 molecule, the CD147 extracellular region, HAb18VL and HAb18VH chains of HAb18;
- 6176 atoms are present and 6635 covalent bonds are formed, and the docking energies:
- binding energy=101.21, docking energy=29.05, intermolecular energy=30.54, torsional energy=70.67, and internal energy=−1.49.
A method for identifying a compound that can bind to CD147 extracellular region, comprising doping candidate small molecule compounds with CD147 crystal and allowing co-crystallization, and screening candidate ligands or antagonists by using a method for measuring intermolecular interaction selected from Biacore, yeast two hybrid, phage peptide library or an antibody library, and comparing, designing and docking the 3D structures of CD147 crystal and a candidate ligand by computer modeling.
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Dependencies are inferred from the claim text.