Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study (Q84744767)

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scientific article published on 12 August 2011

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English	Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study	scientific article published on 12 August 2011

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scholarly article

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10 February 2020

Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study (English)

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10 February 2020

author name string

André L P da Costa

1

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10 February 2020

Ivani Pauli

2

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10 February 2020

Márcio Dorn

3

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10 February 2020

Evelyn K Schroeder

4

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10 February 2020

Chang-Guo Zhan

5

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10 February 2020

Osmar Norberto de Souza

6

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publication date

12 August 2011

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10 February 2020

Journal of Molecular Modeling

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10 February 2020

18

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5

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10 February 2020

1779-1790

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10 February 2020

https://scigraph.springernature.com/pub.10.1007/s00894-011-1200-7

0 references

Molecular dynamics simulations of biomolecules

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular characterization of isoniazid-resistant Mycobacterium tuberculosis isolates collected in Australia

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Purification and biochemical characterization of the Mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein synthases KasA and KasB

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Protein Data Bank

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mechanism of thioamide drug action against tuberculosis and leprosy

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Significance of root-mean-square deviation in comparing three-dimensional structures of globular proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Short-chain dehydrogenases/reductases (SDR)

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Satisfying hydrogen bonding potential in proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The catalase-peroxidase gene and isoniazid resistance of Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Activation of the pro-drug ethionamide is regulated in mycobacteria

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Inhibition of a Mycobacterium tuberculosis beta-ketoacyl ACP synthase by isoniazid.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Transfer of a point mutation in Mycobacterium tuberculosis inhA resolves the target of isoniazid.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains ofMycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ethionamide activation and sensitivity in multidrug-resistant Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics simulation studies of the wild-type, I21V, and I16T mutants of isoniazid-resistant Mycobacterium tuberculosis enoyl reductase (InhA) in complex with NADH: toward the understanding of NADH-InhA different affinities

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

An inorganic iron complex that inhibits wild-type and an isoniazid-resistant mutant 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

PROMOTIF--a program to identify and analyze structural motifs in proteins

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Drugs that inhibit mycolic acid biosynthesis in Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mutations in pncA, a gene encoding pyrazinamidase/nicotinamidase, cause resistance to the antituberculous drug pyrazinamide in tubercle bacillus

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

inhA, a gene encoding a target for isoniazid and ethionamide in Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics and protein function

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular dynamics simulations of a protein-protein dimer: particle-mesh Ewald electrostatic model yields far superior results to standard cutoff model

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Alterations in the superoxide dismutase gene of an isoniazid-resistant strain of Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacodynamics and pharmacokinetics of SQ109, a new diamine-based antitubercular drug

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

New drug candidates and therapeutic targets for tuberculosis therapy

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

VMD: visual molecular dynamics

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effect of periodic box size on aqueous molecular dynamics simulation of a DNA dodecamer with particle-mesh Ewald method

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Toward understanding tryptophan fluorescence in proteins.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The antituberculosis drug ethionamide is activated by a flavoprotein monooxygenase

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The mycobacterial cell wall: structure, biosynthesis and sites of drug action.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Inference of macromolecular assemblies from crystalline state

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystallographic and pre-steady-state kinetics studies on binding of NADH to wild-type and isoniazid-resistant enoyl-ACP(CoA) reductase enzymes from Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Short-chain dehydrogenases/reductases (SDR): the 2002 update

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Validation of in silico prediction by in vitro immunoserological results of fine epitope mapping on citrate synthase specific autoantibodies

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Swiss-PDB Viewer (Deep View).

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Enzymatic characterization of the target for isoniazid in Mycobacterium tuberculosis

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular analysis of isoniazid-resistant Mycobacterium tuberculosis isolates from England and Wales reveals the phylogenetic significance of the ahpC -46A polymorphism

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Slow-onset inhibition of 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis by an inorganic complex.

1 reference

https://pubmed.ncbi.nlm.nih.gov/21833828

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S00894-011-1200-7

1 reference

Europe PubMed Central

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21833828%20AND%20SRC:MED&resulttype=core&format=json

10 February 2020

1 reference

Europe PubMed Central

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21833828%20AND%20SRC:MED&resulttype=core&format=json

10 February 2020

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