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Yorodumi- PDB-4trn: STRUCTURE OF INHA FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED TO NADH -
+Open data
-Basic information
Entry | Database: PDB / ID: 4trn | ||||||
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Title | STRUCTURE OF INHA FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED TO NADH | ||||||
Components | INHA | ||||||
Keywords | OXIDOREDUCTASE / ENOYL ACP REDUCTASE | ||||||
Function / homology | Function and homology information trans-2-enoyl-CoA reductase (NADH) activity / mycolic acid biosynthetic process / fatty acid elongation / enoyl-[acyl-carrier-protein] reductase (NADH) / enoyl-[acyl-carrier-protein] reductase (NADH) activity / NAD+ binding / peptidoglycan-based cell wall / fatty acid binding / fatty acid biosynthetic process / response to antibiotic / plasma membrane Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å | ||||||
Authors | Chollet, A. / Julien, S. / Mourey, L. / Maveyraud, L. | ||||||
Citation | Journal: J.Struct.Biol. / Year: 2015 Title: Crystal structure of the enoyl-ACP reductase of Mycobacterium tuberculosis (InhA) in the apo-form and in complex with the active metabolite of isoniazid pre-formed by a biomimetic approach. Authors: Chollet, A. / Mourey, L. / Lherbet, C. / Delbot, A. / Julien, S. / Baltas, M. / Bernadou, J. / Pratviel, G. / Maveyraud, L. / Bernardes-Genisson, V. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4trn.cif.gz | 120.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4trn.ent.gz | 92.8 KB | Display | PDB format |
PDBx/mmJSON format | 4trn.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/tr/4trn ftp://data.pdbj.org/pub/pdb/validation_reports/tr/4trn | HTTPS FTP |
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-Related structure data
Related structure data | 4trmC 4troC 1enyS C: citing same article (ref.) S: Starting model for refinement |
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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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-Components
#1: Protein | Mass: 28554.781 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Gene: inha / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 References: UniProt: P9WGR0, UniProt: P9WGR1*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) | ||
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#2: Chemical | ChemComp-NAD / | ||
#3: Chemical | ChemComp-MPD / ( | ||
#4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 3.39 Å3/Da / Density % sol: 63.67 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.8 Details: 8-10 % (v/v) 2-methyl-2,4-pentanediol, 0.1 M sodium citrate, 0.1 M Na HEPES PH range: 7.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.8856 Å |
Detector | Type: PSI PILATUS 6M / Detector: PIXEL / Date: Apr 1, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.8856 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→49.06 Å / Num. all: 29499 / Num. obs: 29499 / % possible obs: 99.7 % / Redundancy: 10.7 % / Biso Wilson estimate: 36.64 Å2 / Rsym value: 0.05 / Net I/σ(I): 29.24 |
Reflection shell | Resolution: 1.95→2.07 Å / Redundancy: 10.3 % / Rmerge(I) obs: 0.837 / Mean I/σ(I) obs: 3.99 / % possible all: 98.3 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1ENY Resolution: 1.95→49.06 Å / Cor.coef. Fo:Fc: 0.9232 / Cor.coef. Fo:Fc free: 0.9301 / SU R Cruickshank DPI: 0.115 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.12 / SU Rfree Blow DPI: 0.109 / SU Rfree Cruickshank DPI: 0.106
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Displacement parameters | Biso mean: 54.48 Å2
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Refinement step | Cycle: 1 / Resolution: 1.95→49.06 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.95→2.02 Å / Total num. of bins used: 15
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Refinement TLS params. | Method: refined / Origin x: 3.5037 Å / Origin y: -36.9909 Å / Origin z: 18.1042 Å
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Refinement TLS group | Selection details: { A|* } |