Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking (Q33459531)

27 July 2017

title

Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking (English)

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27 July 2017

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4

Jürgen Pleiss

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27 July 2017

P Benjamin Juhl

1

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27 July 2017

Peter Trodler

series ordinal

2

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27 July 2017

Sadhna Tyagi

series ordinal

3

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27 July 2017

publication date

3 June 2009

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27 July 2017

published in

BMC Structural Biology

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27 July 2017

volume

9

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27 July 2017

page(s)

39

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Structural reorganization and preorganization in enzyme active sites: comparisons of experimental and theoretically ideal active site geometries in the multistep serine esterase reaction cycle

27 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Target flexibility: an emerging consideration in drug discovery and design

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Prediction and assignment of function for a divergent N-succinyl amino acid racemase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Structure-based activity prediction for an enzyme of unknown function

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Ligand docking and structure-based virtual screening in drug discovery

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Structure selection for protein kinase docking and virtual screening: homology models or crystal structures?

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Biochemical profiling in silico--predicting substrate specificities of large enzyme families

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Computational approaches to model ligand selectivity in drug design.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

MODBASE: a database of annotated comparative protein structure models and associated resources

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Receptor flexibility in de novo ligand design and docking.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

PCE: web tools to compute protein continuum electrostatics

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Rapid computational identification of the targets of protein kinase inhibitors.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Side-chain flexibility in protein-ligand binding: the minimal rotation hypothesis

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Virtual screening against highly charged active sites: identifying substrates of alpha-beta barrel enzymes

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Production and applications of esterases.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Crystal structure of human butyrylcholinesterase and of its complexes with substrate and products

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Substrate entropy in enzyme enantioselectivity: an experimental and molecular modeling study of a lipase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

FlexE: efficient molecular docking considering protein structure variations.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Stereoselectivity of Pseudomonas cepacia lipase toward secondary alcohols: a quantitative model

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

21 June 2018

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Computer simulations of enzyme catalysis: finding out what has been optimized by evolution.

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modeling

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Modelling protein docking using shape complementarity, electrostatics and biochemical information

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Comparative protein modelling by satisfaction of spatial restraints

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Analogs of reaction intermediates identify a unique substrate binding site in Candida rugosa lipase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

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

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

A serine protease triad forms the catalytic centre of a triacylglycerol lipase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Structure of human pancreatic lipase

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Molecular docking for substrate identification: the short-chain dehydrogenases/reductases

21 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Predicting substrates by docking high-energy intermediates to enzyme structures

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Virtual screening against metalloenzymes for inhibitors and substrates

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

An S-selective lipase was created by rational redesign and the enantioselectivity increased with temperature

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Ligand selectivity and competition between enzymes in silico

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Size as a parameter for solvent effects on Candida antarctica lipase B enantioselectivity

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Strain in protein structures as viewed through nonrotameric side chains: II. effects upon ligand binding.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Flexible docking allowing induced fit in proteins: insights from an open to closed conformational isomers

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

A fast flexible docking method using an incremental construction algorithm.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

Ligand docking to proteins with discrete side-chain flexibility.

31 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2699341

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

31 October 2018

1 reference

12 December 2020

Solvent effect on lipase enantioselectivity. Evidence for the presence of two thermodynamic states

1 reference

12 December 2020

Flexible relaxation of rigid-body docking solutions

1 reference

12 December 2020

Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450.

1 reference

12 December 2020

Lipases: Interfacial Enzymes with Attractive Applications

1 reference

12 December 2020

Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

1 reference

12 December 2020

Surface and electrostatics of cutinases

1 reference

12 December 2020

Identifiers

DOI

10.1186/1472-6807-9-39

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Dimensions Publication ID

27 July 2017

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27 July 2017

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