Title : Specific Noncovalent Interactions Determine Optimal Structure of a Buried Ligand Moiety: QM/MM and Pure QM Modeling of Complexes of the Small-Molecule CD4 Mimetics and HIV-1 gp120.

Pub. Date : 2018 Mar 20

PMID : 29337418






1 Functional Relationships(s)
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Compound Name
Protein Name
Organism
1 They share a halogenated phenyl ring (region 1) that deeply inserts into an otherwise water-filled cavity at the CD4 binding site on the gp120 surface, the so-called F43 cavity. Water inter-alpha-trypsin inhibitor heavy chain 4 Homo sapiens