Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450

SQ109 inhibits proliferation of Leishmania donovani by disruption of intracellular Ca2+ homeostasis, collapsing the mitochondrial electrochemical potential (ΔΨm) and affecting acidocalcisomes

(2020) Zain Gil et al.   PARASITOLOGY RESEARCH

Antibiotics in the clinical pipeline in October 2019

(2020) Mark S. Butler et al.   JOURNAL OF ANTIBIOTICS

Molecule Property Analyses of Active Compounds for Mycobacterium tuberculosis

(2020) Vadim Makarov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Direct Inhibition of MmpL3 by Novel Antitubercular Compounds

(2019) Wei Li et al.   ACS Infectious Diseases

Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target

(2019) Bing Zhang et al.   CELL

Extensive global movement of multidrug-resistant M. tuberculosis strains revealed by whole-genome analysis

(2019) Keira A Cohen et al.   THORAX

Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4

(2019) Maria Kadukova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Revising the definition of extensively drug-resistant tuberculosis

(2018) Christoph Lange et al.   Lancet Respiratory Medicine

Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization

(2017) Maria Kadukova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Identification of Mycobacterium tuberculosis enzyme involved in vitamin D and 7-dehydrocholesterol metabolism

(2017) A.V. Vasilevskaya et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

MmpL3 is the flippase for mycolic acids in mycobacteria

(2017) Zhujun Xu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MolProbity: More and better reference data for improved all-atom structure validation

(2017) Christopher J. Williams et al.   PROTEIN SCIENCE

Why Might Bacterial Pathogens Have Small Genomes?

(2017) Lucy A. Weinert et al.   TRENDS IN ECOLOGY & EVOLUTION

Antimycobacterial Metabolism: Illuminating Mycobacterium tuberculosis Biology and Drug Discovery

(2017) Divya Awasthi et al.   TRENDS IN MICROBIOLOGY

Inhibition of Leishmania mexicana Growth by the Tuberculosis Drug SQ109

(2016) Verónica García-García et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

A public database of macromolecular diffraction experiments

(2016) Marek Grabowski et al.   Acta Crystallographica Section D-Structural Biology

SQ109, a New Drug Lead for Chagas Disease

(2015) Phercyles Veiga-Santos et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

The Phyre2 web portal for protein modeling, prediction and analysis

(2015) Lawrence A Kelley et al.   Nature Protocols

PLIP: fully automated protein–ligand interaction profiler

(2015) Sebastian Salentin et al.   NUCLEIC ACIDS RESEARCH

Tuberculosis Treatment and Drug Regimens

(2015) G. Sotgiu et al.   Cold Spring Harbor Perspectives in Medicine

Microbial Metabolomics: Fifty Shades of Metabolism

(2015) Travis E. Hartman et al.   ACS Infectious Diseases

Microbial metabolomics: innovation, application, insight

(2014) Bree B Aldridge et al.   CURRENT OPINION IN MICROBIOLOGY

Multitarget Drug Discovery for Tuberculosis and Other Infectious Diseases

(2014) Kai Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

Better models by discarding data?

(2013) K. Diederichs et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

In Vitro Characterization of the Anti-Bacterial Activity of SQ109 against Helicobacter pylori

(2013) Morris O. Makobongo et al.   PLoS One

Towards automated crystallographic structure refinement withphenix.refine

(2012) Pavel V. Afonine et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

SQ109 Targets MmpL3, a Membrane Transporter of Trehalose Monomycolate Involved in Mycolic Acid Donation to the Cell Wall Core of Mycobacterium tuberculosis

(2012) Kapil Tahlan et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Discovery and development of SQ109: a new antitubercular drug with a novel mechanism of action

(2012) Katherine A Sacksteder et al.   Future Microbiology

Inhibition of mycolic acid transport across the Mycobacterium tuberculosis plasma membrane

(2012) Anna E Grzegorzewicz et al.   Nature Chemical Biology

MmpL3 Is the Cellular Target of the Antitubercular Pyrrole Derivative BM212

(2011) Valentina La Rosa et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Optimization of data collection taking radiation damage into account

(2010) Gleb P. Bourenkov et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

XDS

(2010) Wolfgang Kabsch   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

In Vitro Interactions between New Antitubercular Drug Candidates SQ109 and TMC207

(2010) V. M. Reddy et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Functional Redundancy of Steroid C26-monooxygenase Activity inMycobacterium tuberculosisRevealed by Biochemical and Genetic Analyses

(2010) Jonathan B. Johnston et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Biochemical and structural characterization of CYP124: A methyl-branched lipid  -hydroxylase from Mycobacterium tuberculosis

(2009) J. B. Johnston et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA