9 Result(s)

Article

Structural model of nicotinic acetylcholine receptor isotypes bound to acetylcholine and nicotine

Nicotine is a psychoactive drug presenting a diverse array of biological activities, some positive, such as enhancement of cognitive performances, others negative, such as addiction liability. Ligands that dis...

Matthieu Schapira, Ruben Abagyan, Maxim Totrov in BMC Structural Biology (2002)

Article

Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

Essential for viral replication and highly conserved among poxviridae, the vaccinia virus I7L ubiquitin-like proteinase (ULP) is an attractive target for development of smallpox antiviral drugs. At the same time,...

Vsevolod Katritch, Chelsea M. Byrd… in Journal of Computer-Aided Molecular Design (2007)

Article

Conserved structural elements in the V3 crown of HIV-1 gp120

The V3 crown region of HIV-1 gp120 is involved in binding to co-receptors CCR5 and CXCR4, and show high sequence variability. Structural work with cross-clade neutralizing antibodies in complex with V3 peptide...

Xunqing Jiang, Valicia Burke, Maxim Totrov… in Nature Structural & Molecular Biology (2010)

Article

Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites

A new binding site comparison algorithm using optimal superposition of the continuous pharmacophoric property distributions is reported. The method demonstrates high sensitivity in discovering both, distantly ...

Maxim Totrov in BMC Bioinformatics (2011)

Article

Interactive JIMD articles using the iSee concept: turning a new page on structural biology data

Wen Hwa Lee, Wyatt W. Yue, Eugene Raush… in Journal of Inherited Metabolic Disease (2011)

Article

BioSuper: A web tool for the superimposition of biomolecules and assemblies with rotational symmetry

Most of the proteins in the Protein Data Bank (PDB) are oligomeric complexes consisting of two or more subunits that associate by rotational or helical symmetries. Despite the myriad of superimposition tools i...

Manuel Rueda, Modesto Orozco, Maxim Totrov, Ruben Abagyan in BMC Structural Biology (2013)

Article

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach

Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations. ...

Polo C.-H. Lam, Ruben Abagyan, Maxim Totrov in Journal of Computer-Aided Molecular Design (2018)

Article

Functional Antibody Response Against V1V2 and V3 of HIV gp120 in the VAX003 and VAX004 Vaccine Trials

Immunization with HIV AIDSVAX gp120 vaccines in the phase III VAX003 and VAX004 trials did not confer protection. To understand the shortcomings in antibody (Ab) responses induced by these vaccines, we evaluat...

Preetha Balasubramanian, Constance Williams, Mariya B. Shapiro… in Scientific Reports (2018)

Article

Retraction Note: IspH inhibitors kill Gram-negative bacteria and mobilize immune clearance

Kumar Sachin Singh, Rishabh Sharma, Poli Adi Narayana Reddy, Prashanthi Vonteddu… in Nature (2021)