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- W2000697224 abstract "The interaction between the HIV gp120 protein and coreceptor CCR5 or CXCR4 of the host cell is critical in mediating the HIV entry process. A model for the CCR5-gp120 complex has been developed. In the model, the N-terminus of CCR5 binds to three discontinuous domains of gp120, including the fourth conserved (C4) region, β19/β20 connecting loop, and V3 loop. The second extra-cellular loop (ECL2) of CCR5 also interacts with the crown part of the gp120 V3 loop. The bindings of the three CCR5 antagonists, maraviroc, aplaviroc, and vicriviroc, to the trans-membrane domain of CCR5 have been modeled. The bindings are found to affect the conformation of the ECL2 domain, which in turn drives the N-terminus of CCR5 to an altered state. Aplaviroc is more hydrophilic than maraviroc and vicriviroc, and its binding is more interfered by solvent, resulting in a quite different effect to the structure of CCR5 compared with those of the other two molecules. The above results are in accord with experimental observations and provide a structural basis for further design of CCR5 antagonists." @default.
- W2000697224 created "2016-06-24" @default.
- W2000697224 creator A5044562088 @default.
- W2000697224 creator A5075688047 @default.
- W2000697224 date "2011-02-02" @default.
- W2000697224 modified "2023-10-18" @default.
- W2000697224 title "Theoretical Studies on the Interactions and Interferences of HIV-1 Glycoprotein gp120 and Its Coreceptor CCR5" @default.
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- W2000697224 doi "https://doi.org/10.1021/ci1003448" @default.
- W2000697224 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21284403" @default.
- W2000697224 hasPublicationYear "2011" @default.
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