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Open data
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Basic information
Entry | Database: PDB / ID: 5g0u | ||||||
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Title | InhA in complex with a DNA encoded library hit | ||||||
![]() | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | ||||||
![]() | OXIDOREDUCTASE / INHA / ACP ENOYL REDUCTASE / DNA ENCODED LIBRARY / DEL / TUBERCULOSIS | ||||||
Function / homology | ![]() 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 / response to antibiotic / plasma membrane Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Read, J.A. / Breed, J. | ||||||
![]() | ![]() Title: Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology Authors: Soutter, H.H. / Centrella, P. / Clark, M.A. / Cuozzo, J.W. / Dumelin, C.E. / Guie, M.-A. / Habeshian, S. / Keefe, A.D. / Kennedy, K.M. / Sigel, E.A. / Troast, D.M. / Zhang, Y. / Ferguson, A. ...Authors: Soutter, H.H. / Centrella, P. / Clark, M.A. / Cuozzo, J.W. / Dumelin, C.E. / Guie, M.-A. / Habeshian, S. / Keefe, A.D. / Kennedy, K.M. / Sigel, E.A. / Troast, D.M. / Zhang, Y. / Ferguson, A.D. / Davies, G. / Stead, E.R. / Breed, J. / Madhavapeddi, P. / Read, J.A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 409.8 KB | Display | ![]() |
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PDB format | ![]() | 337.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.2 MB | Display | ![]() |
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Full document | ![]() | 2.2 MB | Display | |
Data in XML | ![]() | 47.4 KB | Display | |
Data in CIF | ![]() | 69.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5g0sC ![]() 5g0tC ![]() 5g0vC ![]() 5g0wC ![]() 4d0rS C: citing same article ( S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 28554.781 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Production host: ![]() ![]() References: UniProt: P9WGR1, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-NAD / #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.22 Å3/Da / Density % sol: 44.59 % / Description: NONE |
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Crystal grow | pH: 7.2 / Details: PH 7.2 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS / Detector: PIXEL / Date: May 21, 2014 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.92 Å / Relative weight: 1 |
Reflection | Resolution: 1.73→67.88 Å / Num. obs: 97637 / % possible obs: 94.4 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / Biso Wilson estimate: 24.44 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 13.9 |
Reflection shell | Resolution: 1.73→2 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 2.4 / % possible all: 93.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 4D0R Resolution: 1.73→67.88 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.94 / SU R Cruickshank DPI: 0.122 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.126 / SU Rfree Blow DPI: 0.117 / SU Rfree Cruickshank DPI: 0.116
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Displacement parameters | Biso mean: 32.59 Å2
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Refine analyze | Luzzati coordinate error obs: 0.257 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.73→67.88 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.73→1.77 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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