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- PDB-5cpb: The effect of isoleucine to alanine mutation on InhA enzyme cryst... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5cpb | |||||||||
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Title | The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU) | |||||||||
![]() | Enoyl-[acyl-carrier-protein] reductase [NADH] | |||||||||
![]() | OXIDOREDUCTASE / Fatty acid biosynthesis inhibition | |||||||||
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 / fatty acid biosynthetic process / response to antibiotic / plasma membrane Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Li, H.-J. / Lai, C.-T. / Liu, N. / Yu, W. / Shah, S. / Bommineni, G.R. / Perrone, V. / Garcia-Diaz, M. / Tonge, P.J. / Simmerling, C. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Authors: Lai, C.T. / Li, H.J. / Yu, W. / Shah, S. / Bommineni, G.R. / Perrone, V. / Garcia-Diaz, M. / Tonge, P.J. / Simmerling, C. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 314.5 KB | Display | ![]() |
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PDB format | ![]() | 255.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 2.1 MB | Display | ![]() |
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Full document | ![]() | 2.1 MB | Display | |
Data in XML | ![]() | 65.1 KB | Display | |
Data in CIF | ![]() | 86.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5coqC ![]() 5cp8C ![]() 5cpfC ![]() 2b37S 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: 30684.053 Da / Num. of mol.: 6 / Mutation: I215A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Gene: inhA, BN1213_03046, BN1303_01560, ERS024750_02142, ERS024751_00017, ERS024758_00017, ERS024764_00702, ERS094182_01549, ERS124362_00658, ERS124821_01119, ERS124823_00182, ERS124824_02080, ...Gene: inhA, BN1213_03046, BN1303_01560, ERS024750_02142, ERS024751_00017, ERS024758_00017, ERS024764_00702, ERS094182_01549, ERS124362_00658, ERS124821_01119, ERS124823_00182, ERS124824_02080, ERS124825_02290, ERS124826_03418, ERS124827_02051, ERS124828_01823, ERS124829_02123, ERS124830_01969, ERS124831_03317, ERS124832_00615, IQ38_05315, IQ40_05150, IQ42_05170, IQ45_05150, IQ47_05130, IQ48_05150, IU13_05205, IU15_05310, IU16_05150, IU17_05135, T209_05135 Production host: ![]() ![]() References: UniProt: M9TGV3, UniProt: P9WGR1*PLUS, enoyl-[acyl-carrier-protein] reductase (NADH) #2: Chemical | ChemComp-NAD / #3: Water | ChemComp-HOH / | Nonpolymer details | The authors state that ligand PT70 (TCU) was the inhibitor ligand in the crystal, but was not ...The authors state that ligand PT70 (TCU) was the inhibitor ligand in the crystal, but was not included in the model due to disorder. | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.12 Å3/Da / Density % sol: 42.09 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: Sodium malonate, PEG 3350 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 5, 2011 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.1 Å / Relative weight: 1 |
Reflection | Resolution: 1.997→50 Å / Num. obs: 106047 / % possible obs: 99.5 % / Redundancy: 6.8 % / Net I/σ(I): 24.5 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2B37 Resolution: 1.997→48.734 Å / SU ML: 0.59 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.58 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 43.916 Å2 / ksol: 0.365 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 1.997→48.734 Å
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Refine LS restraints |
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LS refinement shell |
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