Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase (Q46628596)

23 December 2017

title

Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase (English)

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23 December 2017

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Hernán Alonso

1

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23 December 2017

Malcolm B Gillies

2

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23 December 2017

Peter L Cummins

3

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23 December 2017

Andrey A Bliznyuk

4

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23 December 2017

Jill E Gready

5

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23 December 2017

publication date

1 March 2005

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23 December 2017

Journal of Computer - Aided Molecular Design

published in

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23 December 2017

volume

19

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23 December 2017

issue

3

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23 December 2017

page(s)

165-187

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23 December 2017

Characterization and stereochemistry of cofactor oxidation by a type II dihydrofolate reductase.

cites work

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12 December 2020

One site fits both: a model for the ternary complex of folate + NADPH in R67 dihydrofolate reductase, a D2 symmetric enzyme

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12 December 2020

Two distinct types of trimethoprim-resistant dihydrofolate reductase specified by R-plasmids of different compatibility groups

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12 December 2020

Assessing scoring functions for protein-ligand interactions

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12 December 2020

The particle concept: placing discrete water molecules during protein-ligand docking predictions.

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12 December 2020

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

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12 December 2020

In search of dihydrofolate reductase

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12 December 2020

Unusual binding stoichiometries and cooperativity are observed during binary and ternary complex formation in the single active pore of R67 dihydrofolate reductase, a D2 symmetric protein

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12 December 2020

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

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12 December 2020

Docking and molecular dynamics studies at trypanothione reductase and glutathione reductase active sites

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12 December 2020

On the detection of multiple-binding modes of ligands to proteins, from biological, structural, and modeling data

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12 December 2020

Inhibition of isoprene biosynthesis pathway enzymes by phosphonates, bisphosphonates, and diphosphates

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12 December 2020

A review of protein-small molecule docking methods

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12 December 2020

Defining the binding site of homotetrameric R67 dihydrofolate reductase and correlating binding enthalpy with catalysis

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12 December 2020

Comparative study of several algorithms for flexible ligand docking

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12 December 2020

Conformation of NADP+ bound to a type II dihydrofolate reductase.

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12 December 2020

Class 1 integrons mediate antibiotic resistance in the fish pathogen Aeromonas salmonicida worldwide

1 reference

12 December 2020

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

1 reference

12 December 2020

Transposon Tn5090 of plasmid R751, which carries an integron, is related to Tn7, Mu, and the retroelements

1 reference

12 December 2020

"Catch 222," the effects of symmetry on ligand binding and catalysis in R67 dihydrofolate reductase as determined by mutations at Tyr-69.

1 reference

12 December 2020

NMR studies of the interaction of a type II dihydrofolate reductase with pyridine nucleotides reveal unexpected phosphatase and reductase activity

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12 December 2020

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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12 December 2020

Role of S65, Q67, I68, and Y69 residues in homotetrameric R67 dihydrofolate reductase

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12 December 2020

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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12 December 2020

Role of ionic interactions in ligand binding and catalysis of R67 dihydrofolate reductase

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12 December 2020

Trimethoprim resistance plasmids: transferability and incompatibility groups (author's transl)

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12 December 2020

A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase.

1 reference

12 December 2020

Breaking symmetry: mutations engineered into R67 dihydrofolate reductase, a D2 symmetric homotetramer possessing a single active site pore

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12 December 2020

Characterization of a R plasmid-associated, trimethoprim-resistant dihydrofolate reductase and determination of the nucleotide sequence of the reductase gene

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12 December 2020

Mechanistic studies of R67 dihydrofolate reductase. Effects of pH and an H62C mutation.

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12 December 2020

Construction and evaluation of the kinetic scheme associated with dihydrofolate reductase from Escherichia coli

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12 December 2020

Investigation of glucose binding sites on insulin

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12 December 2020

Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

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12 December 2020

Structure of m-carboxyphenyl-alpha-D-galactopyranoside complexed to heat-labile enterotoxin at 1.3 A resolution: surprising variations in ligand-binding modes

1 reference

12 December 2020

Understanding protein structure-function relationships in Family 47 alpha-1,2-mannosidases through computational docking of ligands.

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12 December 2020

Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate.NADP+ ternary complex. Substrate binding and a model for the transition state

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12 December 2020

Combining pharmacophore search, automated docking, and molecular dynamics simulations as a novel strategy for flexible docking. Proof of concept: docking of arginine-glycine-aspartic acid-like compounds into the alphavbeta3 binding site.

1 reference

12 December 2020

A glutamine 67--> histidine mutation in homotetrameric R67 dihydrofolate reductase results in four mutations per single active site pore and causes substantial substrate and cofactor inhibition

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12 December 2020

Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking

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12 December 2020

Structure of a ribonuclease B+d(pA)4 complex

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12 December 2020

Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling

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12 December 2020

Evaluation of docking performance: comparative data on docking algorithms

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12 December 2020

Coupling interactions of distal residues enhance dihydrofolate reductase catalysis: mutational effects on hydride transfer rates

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12 December 2020

Interligand Overhauser effects in type II dihydrofolate reductase

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12 December 2020

Creating artificial binding pocket boundaries to improve the efficiency of flexible ligand docking

1 reference

12 December 2020

A fast flexible docking method using an incremental construction algorithm.

1 reference

12 December 2020

Anomalous differences of light elements in determining precise binding modes of ligands to glycerol-3-phosphate dehydrogenase

1 reference

12 December 2020

The COOH Terminus of Aminoglycoside Phosphotransferase (3′)-IIIa Is Critical for Antibiotic Recognition and Resistance

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12 December 2020

Consensus scoring for ligand/protein interactions

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12 December 2020

Vibrational structure of dihydrofolate bound to R67 dihydrofolate reductase

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12 December 2020

A plasmid-encoded dihydrofolate reductase from trimethoprim-resistant bacteria has a novel D2-symmetric active site

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12 December 2020

New dfr2 gene as a single-gene cassette in a class 1 integron from a trimethoprim-resistant Escherichia coli isolate

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12 December 2020

Comparative evaluation of 11 scoring functions for molecular docking

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12 December 2020

Tyrosine 105 and threonine 212 at outermost substrate binding subsites -6 and +4 control substrate specificity, oligosaccharide cleavage patterns, and multiple binding modes of barley alpha-amylase 1.

1 reference

12 December 2020

Progress toward virtual screening for drug side effects.

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12 December 2020

Efficient docking of peptides to proteins without prior knowledge of the binding site

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12 December 2020

Binding site characteristics in structure-based virtual screening: evaluation of current docking tools

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12 December 2020

Knowledge-based scoring function to predict protein-ligand interactions.

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12 December 2020

Role of Lys-32 residues in R67 dihydrofolate reductase probed by asymmetric mutations

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12 December 2020

10.1007/S10822-005-3693-6

Identifiers

DOI

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23 December 2017

journals/jcamd/AlonsoGCBG05

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

release_bmvn77oawnayjcigwushempfei

28 January 2021

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/bmvn77oawnayjcigwushempfei

24 November 2022

mapped directly with Wikidata item

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23 December 2017