Molecular modeling on human CCR5 receptors and complex with CD4 antigens and HIV-1 envelope glycoprotein gp120

摘要: AIM: To investigate the interaction between human CCR5 receptors (CCR5) and HIV-1 envelope glycoprotein gp120 (HIV-1 gp120) receptor CD4 antigens (CD4). METHODS: The structurally conserved regions (SCR) of was built by SYBYL/Biopolymer module using corresponding transmembrane (TM) domain bacteriorhodopsin (bR) as template. coordinates for amino-terminal residue sequence, carboxyl-terminal extracellular cytoplasmic loops were generated LOOP SEARCH algorithm. Subsequently structural model merged into complex with CD4. RESULTS: Human interacted both an CD4. N-terminal residues (especially Met1 Gln4) contacted residues, mainly one span (56-59) in electrostatic hydrogen-bonds. binding sites buried a hydrophobic center surrounded highly basic periphery. On other hand, direct interatomic contacts made 7 6 amino-acid which included van der Waals contacts, interaction, hydrogen bonds. CONCLUSION: should be helpful rational design novel anti-HIV drugs.