Impact of GPCR structures on drug discovery

M Congreve, C de Graaf, NA Swain, CG Tate - Cell, 2020 - cell.com
Structures of 70 unique G protein-coupled receptors (GPCRs) have been determined, with
over 370 structures in total bound to different ligands and the receptors in various …

Structure-based virtual screening for ligands of G protein–coupled receptors: what can molecular docking do for you?

F Ballante, AJ Kooistra, S Kampen, C de Graaf… - Pharmacological …, 2021 - Elsevier
G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in
the human genome and are important therapeutic targets. During the last decade, the …

Common activation mechanism of class A GPCRs

Q Zhou, D Yang, M Wu, Y Guo, W Guo, L Zhong, X Cai… - Elife, 2019 - elifesciences.org
Class A G-protein-coupled receptors (GPCRs) influence virtually every aspect of human
physiology. Understanding receptor activation mechanism is critical for discovering novel …

How good are AlphaFold models for docking-based virtual screening?

V Scardino, JI Di Filippo, CN Cavasotto - Iscience, 2023 - cell.com
A crucial component in structure-based drug discovery is the availability of high-quality three-
dimensional structures of the protein target. Whenever experimental structures were not …

Homology modeling in drug discovery: Overview, current applications, and future perspectives

MT Muhammed, E Aki‐Yalcin - Chemical biology & drug design, 2019 - Wiley Online Library
Homology modeling is one of the computational structure prediction methods that are used
to determine protein 3D structure from its amino acid sequence. It is considered to be the …

Structure-function of the G protein–coupled receptor superfamily

V Katritch, V Cherezov… - Annual review of …, 2013 - annualreviews.org
During the past few years, crystallography of G protein–coupled receptors (GPCRs) has
experienced exponential growth, resulting in the determination of the structures of 16 distinct …

Generic GPCR residue numbers–aligning topology maps while minding the gaps

V Isberg, C De Graaf, A Bortolato, V Cherezov… - Trends in …, 2015 - cell.com
Generic residue numbers facilitate comparisons of, for example, mutational effects, ligand
interactions, and structural motifs. The numbering scheme by Ballesteros and Weinstein for …

[HTML][HTML] Microscale thermophoresis quantifies biomolecular interactions under previously challenging conditions

SAI Seidel, PM Dijkman, WA Lea, G van den Bogaart… - Methods, 2013 - Elsevier
Microscale thermophoresis (MST) allows for quantitative analysis of protein interactions in
free solution and with low sample consumption. The technique is based on thermophoresis …

Structure of the human κ-opioid receptor in complex with JDTic

H Wu, D Wacker, M Mileni, V Katritch, GW Han, E Vardy… - Nature, 2012 - nature.com
Opioid receptors mediate the actions of endogenous and exogenous opioids on many
physiological processes, including the regulation of pain, respiratory drive, mood, and—in …

Methods of protein structure comparison

I Kufareva, R Abagyan - Homology modeling: Methods and protocols, 2012 - Springer
Despite its apparent simplicity, the problem of quantifying the differences between two
structures of the same protein or complex is nontrivial and continues evolving. In this …