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Open data
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Basic information
Entry | Database: PDB / ID: 4r9s | ||||||
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Title | Mycobacterium tuberculosis InhA bound to NITD-916 | ||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | ||||||
![]() | OXIDOREDUCTASE / enoyl acyl carrier protein reductase | ||||||
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 | ![]() ![]() ![]() | ||||||
![]() | Noble, C.G. | ||||||
![]() | ![]() Title: Direct inhibitors of InhA are active against Mycobacterium tuberculosis Authors: Manjunatha, U.H. / Rao, S.P.S. / Kondreddi, R.R. / Noble, C.G. / Camacho, L.R. / Tan, B.H. / Ng, S.H. / Ng, P.S. / Ma, N.L. / Lakshminarayana, S.B. / Herve, M. / Barnes, S.W. / Yu, W. / ...Authors: Manjunatha, U.H. / Rao, S.P.S. / Kondreddi, R.R. / Noble, C.G. / Camacho, L.R. / Tan, B.H. / Ng, S.H. / Ng, P.S. / Ma, N.L. / Lakshminarayana, S.B. / Herve, M. / Barnes, S.W. / Yu, W. / Kuhen, K. / Blasco, F. / Beer, D. / Walker, J.R. / Tonge, P.J. / Glynne, R. / Smith, P.W. / Diagana, T.T. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 213.5 KB | Display | ![]() |
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PDB format | ![]() | 171.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.7 MB | Display | ![]() |
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Full document | ![]() | 2.8 MB | Display | |
Data in XML | ![]() | 42.7 KB | Display | |
Data in CIF | ![]() | 55.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4r9rC ![]() 3oewS 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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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 28837.057 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Strain: ATCC 25618 / H37Rv / Gene: P425_01541, RVBD_1484 / Production host: ![]() ![]() References: UniProt: I6Y6N7, UniProt: P9WGR1*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-NAD / #3: Chemical | ChemComp-3KY / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.26 Å3/Da / Density % sol: 62.26 % |
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Crystal grow | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 10% PEG4000, 0.1 M HEPES PH 7.0, 0.2M AMMONIUM ACETATE, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
-Data collection
Diffraction | Mean temperature: 100 K | |||||||||
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Diffraction source | Source: ![]() ![]() ![]() | |||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 16, 2012 | |||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||
Radiation wavelength |
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Reflection | Resolution: 3.2→89.7 Å / Num. obs: 24049 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.8 % / Rmerge(I) obs: 0.103 / Net I/σ(I): 9 | |||||||||
Reflection shell | Resolution: 3.2→3.37 Å / Redundancy: 4.6 % / Rmerge(I) obs: 0.921 / Mean I/σ(I) obs: 1.8 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 3OEW Resolution: 3.2→45 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.939 / SU B: 24.229 / SU ML: 0.401 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.46 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 117.725 Å2
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Refinement step | Cycle: LAST / Resolution: 3.2→45 Å
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Refine LS restraints |
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