Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling (Q57976077)

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17 November 2019

title

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

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17 November 2019

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4

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17 November 2019

2

David S Goodsell

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17 November 2019

author name string

Robin J Rosenfeld

1

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17 November 2019

Rabi A Musah

3

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17 November 2019

David B Goodin

5

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17 November 2019

Arthur J Olson

6

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17 November 2019

publication date

1 August 2003

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Journal of Computer - Aided Molecular Design

17 November 2019

published in

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17 November 2019

volume

17

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17 November 2019

issue

8

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17 November 2019

page(s)

525-536

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https://scigraph.springernature.com/pub.10.1023/b:jcam.0000004604.87558.02

17 November 2019

exact match

0 references

cites work

Introduction of novel substrate oxidation into cytochrome c peroxidase by cavity complementation: oxidation of 2-aminothiazole and covalent modification of the enzyme

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12 December 2020

The Protein Data Bank

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

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Conserved water molecules in MHC class-I molecules and their putative structural and functional roles

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Comprehensive explanation of the anomalous EPR spectra of wild-type and mutant cytochrome c peroxidase compound ES.

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Interaction of 5-methyltetrahydrofolate and tetrahydrobiopterin on endothelial function

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Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

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Predicting conserved water-mediated and polar ligand interactions in proteins using a K-nearest-neighbors genetic algorithm.

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12 December 2020

Automated docking of flexible ligands: applications of AutoDock

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12 December 2020

Histidine 52 is a critical residue for rapid formation of cytochrome c peroxidase compound I

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12 December 2020

Identification by ENDOR of Trp191 as the free-radical site in cytochrome c peroxidase compound ES.

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12 December 2020

Artificial protein cavities as specific ligand-binding templates: characterization of an engineered heterocyclic cation-binding site that preserves the evolved specificity of the parent protein

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12 December 2020

Comparative Molecular Field Analysis of Haptens Docked to the Multispecific Antibody IgE(Lb4)

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12 December 2020

The role of aspartate-235 in the binding of cations to an artificial cavity at the radical site of cytochrome c peroxidase

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12 December 2020

Conformational changes in nitric oxide synthases induced by chlorzoxazone and nitroindazoles: crystallographic and computational analyses of inhibitor potency

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12 December 2020

A ligand-gated, hinged loop rearrangement opens a channel to a buried artificial protein cavity

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12 December 2020

Just add water! The effect of water on the specificity of protein-ligand binding sites and its potential application to drug design

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12 December 2020

Ligand solvation in molecular docking.

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12 December 2020

Automated docking of monosaccharide substrates and analogues and methyl alpha-acarviosinide in the glucoamylase active site

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12 December 2020

Crystal structure of yeast cytochrome c peroxidase refined at 1.7-A resolution

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12 December 2020

Computational studies of the interaction of myoglobin and xenon

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12 December 2020

Automated docking of ligands to antibodies: methods and applications.

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12 December 2020

Automated docking of 82 N-benzylpiperidine derivatives to mouse acetylcholinesterase and comparative molecular field analysis with 'natural' alignment

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12 December 2020

The cannabinoid receptor: computer-aided molecular modeling and docking of ligand

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12 December 2020

Modelling of factor Xa-inhibitor complexes: a computational flexible docking approach

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12 December 2020

Conformationally constrained analogues of diacylglycerol (DAG). 16. How much structural complexity is necessary for recognition and high binding affinity to protein kinase C?

1 reference

12 December 2020

The role of waters in docking strategies with incremental flexibility for carbohydrate derivatives: heat-labile enterotoxin, a multivalent test case

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12 December 2020

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

1 reference

12 December 2020

Small molecule binding to an artificially created cavity at the active site of cytochrome c peroxidase

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12 December 2020

Automated docking and the search for HIV protease inhibitors

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12 December 2020

Automated docking of maltose, 2-deoxymaltose, and maltotetraose into the soybean beta-amylase active site

1 reference

12 December 2020

10.1023/B:JCAM.0000004604.87558.02

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:14703123%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/RosenfeldGMMGO03

17 November 2019

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

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