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- PDB-2whf: Interaction of Mycobacterium tuberculosis CYP130 with heterocycli... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2whf | ||||||
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Title | Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines | ||||||
![]() | PUTATIVE CYTOCHROME P450 130 | ||||||
![]() | OXIDOREDUCTASE / IRON / HEME / MONOOXYGENASE / METAL-BINDING / HYPOTHETICAL PROTEIN | ||||||
Function / homology | ![]() Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen / cell wall / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / cholest-4-en-3-one 26-monooxygenase activity / steroid hydroxylase activity / cholesterol catabolic process / monooxygenase activity / peptidoglycan-based cell wall / iron ion binding / heme binding Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Podust, L.M. / Ouellet, H. / von Kries, J.P. / Ortiz de Montellano, P.R. | ||||||
![]() | ![]() Title: Interaction of Mycobacterium tuberculosis CYP130 with heterocyclic arylamines. Authors: Podust, L.M. / Ouellet, H. / von Kries, J.P. / de Montellano, P.R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 174.5 KB | Display | ![]() |
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PDB format | ![]() | 136.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 2wgyC ![]() 2wh8C ![]() 2uuqS S: Starting model for refinement C: citing same article ( |
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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: 45705.566 Da / Num. of mol.: 1 / Fragment: RESIDUES 2-405 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: Q11062, UniProt: P9WPN5*PLUS, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen | ||||
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#2: Chemical | ChemComp-HEM / | ||||
#3: Chemical | #4: Water | ChemComp-HOH / | Sequence details | 6 HIS-TAG RESIDUES ARE ADDED AT THE N-TERMINUS. A 406 SER AND A 407 ARG ARE INTRODUCED AT THE C- ...6 HIS-TAG RESIDUES ARE ADDED AT THE N-TERMINUS. A 406 SER AND A 407 ARG ARE INTRODUCED | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.04 Å3/Da / Density % sol: 39.3 % / Description: NONE |
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Crystal grow | pH: 5.5 Details: 20% PEG 4000, 0.1M NA ACETATE, PH 5.5; 3% ISOPROPYL ALCOHOL |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Oct 14, 2008 / Details: MIRRORS |
Radiation | Monochromator: SI (111) DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.11587 Å / Relative weight: 1 |
Reflection | Resolution: 1.58→50 Å / Num. obs: 51244 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 3.6 % / Biso Wilson estimate: 23.9 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 39.7 |
Reflection shell | Resolution: 1.58→1.61 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 3.1 / % possible all: 99.6 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2UUQ Resolution: 1.58→79.81 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.941 / SU B: 4.117 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.146 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE OMITTED FROM THE STRUCTURE
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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: 25.131 Å2
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Refinement step | Cycle: LAST / Resolution: 1.58→79.81 Å
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Refine LS restraints |
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