Abstract：
:There has been fantastic progress in solving GPCR crystal structures. However, the ability of X-ray crystallography to guide the drug discovery process for GPCR targets is limited by the availability of accurate tools to explore receptor-ligand interactions. Visual inspection and molecular mechanics approaches cannot explain the full complexity of molecular interactions. Quantum mechanical approaches (QM) are often too computationally expensive, but the fragment molecular orbital (FMO) method offers an excellent solution that combines accuracy, speed and the ability to reveal key interactions that would otherwise be hard to detect. Integration of GPCR crystallography or homology modelling with FMO reveals atomistic details of the individual contributions of each residue and water molecule towards ligand binding, including an analysis of their chemical nature.
journal_name
Curr Opin Struct Bioljournal_title
Current opinion in structural biologyauthors
Heifetz A,James T,Southey M,Morao I,Aldeghi M,Sarrat L,Fedorov DG,Bodkin MJ,Townsend-Nicholson Adoi
10.1016/j.sbi.2019.03.021subject
Has Abstractpub_date
2019-04-01 00:00:00pages
85-92eissn
0959-440Xissn
1879-033Xpii
S0959-440X(18)30170-2journal_volume
55pub_type
杂志文章,评审abstract：:O-GlcNAcylation is an enzymatic post-translational modification occurring in hundreds of protein substrates. This modification occurs through the addition of the monosaccharide N-acetylglucosamine to serine and threonine residues on intracellular proteins in the cytosol, nucleus, and mitochondria. As a highly dynamic ...
journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
pub_type： 杂志文章,评审
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
pub_type： 杂志文章,评审
doi：10.1016/j.sbi.2004.02.003
更新日期：2004-04-01 00:00:00
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journal_title：Current opinion in structural biology
pub_type： 杂志文章,评审
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
pub_type： 杂志文章,评审
doi：10.1016/j.sbi.2011.08.002
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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journal_title：Current opinion in structural biology
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abstract：:The small multidrug resistance proteins constitute a family of bacterial antiporters that confer multidrug resistance by H(+)-linked drug efflux across the bacterial cytoplasmic membrane. The structure of EmrE, the family archetype, has been determined by electron crystallography and shows that EmrE in the membrane is...
journal_title：Current opinion in structural biology
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abstract：:If protein structure prediction methods are to make any impact on the impending onerous task of analyzing the large numbers of unknown protein sequences generated by the ongoing genome-sequencing projects, it is vital that they make the difficult transition from computational 'gedankenexperiments' to practical softwar...
journal_title：Current opinion in structural biology
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abstract：:ATP-binding cassette (ABC)-type ATPases are chemo-mechanical engines for diverse biological pathways. ABC ATPase domains act not only in ABC transporters but also in DNA mismatch, nucleotide excision and double-strand break repair enzymes, as well as in chromosome segregation. Atomic-resolution crystal structures sugg...
journal_title：Current opinion in structural biology
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abstract：:High-throughput interaction discovery initiatives have revealed the existence of hundreds of multiprotein complexes whose functions are regulated through thousands of protein-protein interactions (PPIs). However, the structural details of these interactions, often necessary to understand their function, are only avail...
journal_title：Current opinion in structural biology
pub_type： 杂志文章,评审
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更新日期：2011-04-01 00:00:00
