+Open data
-Basic information
Entry | Database: PDB / ID: 6hrx | ||||||
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Title | EthR2 in complex with compound 2 (BDM72201) | ||||||
Components | Probable transcriptional regulatory protein | ||||||
Keywords | DNA BINDING PROTEIN / HELIX-TURN-HELIX / TETR-FAMILY / COMPLEX / INHIBITOR / DRUG DESIGN / TUBERCULOSIS / ETHIONAMIDE | ||||||
Function / homology | Function and homology information transcription cis-regulatory region binding / DNA-binding transcription factor activity / regulation of DNA-templated transcription / plasma membrane Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis H37Rv (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.87 Å | ||||||
Authors | Wintjens, R. / Wohlkonig, A. / Tanina, A. | ||||||
Citation | Journal: Eur J Med Chem / Year: 2019 Title: A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2. Authors: Prevet, H. / Moune, M. / Tanina, A. / Kemmer, C. / Herledan, A. / Frita, R. / Wohlkonig, A. / Bourotte, M. / Villemagne, B. / Leroux, F. / Gitzinger, M. / Baulard, A.R. / Deprez, B. / ...Authors: Prevet, H. / Moune, M. / Tanina, A. / Kemmer, C. / Herledan, A. / Frita, R. / Wohlkonig, A. / Bourotte, M. / Villemagne, B. / Leroux, F. / Gitzinger, M. / Baulard, A.R. / Deprez, B. / Wintjens, R. / Willand, N. / Flipo, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6hrx.cif.gz | 85.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6hrx.ent.gz | 63.9 KB | Display | PDB format |
PDBx/mmJSON format | 6hrx.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/hr/6hrx ftp://data.pdbj.org/pub/pdb/validation_reports/hr/6hrx | HTTPS FTP |
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-Related structure data
Related structure data | 6hrwC 6hryC 6hrzC 6hs0C 6hs1C 6hs2C 5n7oS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 0 / Ens-ID: 1 / Beg auth comp-ID: ARG / Beg label comp-ID: ARG / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: 0 / Auth seq-ID: 11 - 199 / Label seq-ID: 31 - 219
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-Components
#1: Protein | Mass: 24122.570 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria) Gene: Rv0078 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: O53623 #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.1 Å3/Da / Density % sol: 41.41 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 0.2M ammonium chloride, 0.1M MES pH6.0, 20%(W/V) PEG6000 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 1 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 24, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.87→50 Å / Num. obs: 34087 / % possible obs: 99.5 % / Redundancy: 5.41 % / Rrim(I) all: 0.048 / Net I/σ(I): 20.66 |
Reflection shell | Resolution: 1.87→1.98 Å / Redundancy: 5.36 % / Mean I/σ(I) obs: 2.92 / Num. unique obs: 5344 / Rrim(I) all: 0.614 / % possible all: 98.2 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5n7o Resolution: 1.87→46.43 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.931 / SU B: 3.865 / SU ML: 0.114 / Cross valid method: THROUGHOUT / ESU R: 0.161 / ESU R Free: 0.148 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 34.977 Å2
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Refinement step | Cycle: 1 / Resolution: 1.87→46.43 Å
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Refine LS restraints |
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