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- PDB-4ktj: Crystal structure of Mycobacterium tuberculosis CYP121 in complex... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4ktj | ||||||
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Title | Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4-(3-amino-1H-pyrazol-4-yl)phenol | ||||||
![]() | Cytochrome P450 121 | ||||||
![]() | OXIDOREDUCTASE / P450 / cYY / C-C bond formation / Assumed cytosol | ||||||
Function / homology | Cytochrome p450 / Cytochrome P450 / Orthogonal Bundle / Mainly Alpha / PROTOPORPHYRIN IX CONTAINING FE / 4-(3-amino-1H-pyrazol-4-yl)phenol / : ![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Hudson, S.A. | ||||||
![]() | ![]() Title: Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121. Authors: Hudson, S.A. / Surade, S. / Coyne, A.G. / McLean, K.J. / Leys, D. / Munro, A.W. / Abell, 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 | ![]() | 106.1 KB | Display | ![]() |
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PDB format | ![]() | 78.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4ktfC ![]() 4ktkC ![]() 4ktlC ![]() 1n40S 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 on special symmetry positions |
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Components
#1: Protein | Mass: 43174.668 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: I6YD01, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen | ||||
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#2: Chemical | ChemComp-HEM / | ||||
#3: Chemical | #4: Chemical | ChemComp-KTJ / | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.7 Å3/Da / Density % sol: 54.42 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 2M Ammonium sulfate, 0.1M Sodium cacodylate-HCl, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: CUSTOM-MADE / Detector: CCD / Date: Jul 1, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91731 Å / Relative weight: 1 |
Reflection | Resolution: 1.35→35.69 Å / Num. all: 83209 / Num. obs: 83209 / % possible obs: 80.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 2.9 % / Net I/σ(I): 7.4 |
Reflection shell | Resolution: 1.35→1.42 Å / Redundancy: 2.6 % / Mean I/σ(I) obs: 2.1 / Num. unique all: 12799 / % possible all: 85.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 1N40 Resolution: 1.35→33.62 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.964 / SU B: 0.815 / SU ML: 0.034 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.058 / ESU R Free: 0.062 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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 / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 14.667 Å2
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Refinement step | Cycle: LAST / Resolution: 1.35→33.62 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.35→1.385 Å / Total num. of bins used: 20
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