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- PDB-3cow: Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synt... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3cow | ||||||
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Title | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution- in complex with sulphonamide inhibitor 2 | ||||||
![]() | Pantothenate synthetase | ||||||
![]() | LIGASE / Mycobacterium tuberculosis / pantothenate biosynthesis / enzymes / inhibitors / drug design / ATP-binding / Magnesium / Metal-binding / Nucleotide-binding | ||||||
Function / homology | ![]() beta-alanine metabolic process / pantoate-beta-alanine ligase (AMP-forming) / pantoate-beta-alanine ligase activity / pantothenate biosynthetic process / manganese ion binding / magnesium ion binding / ATP binding / metal ion binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Ciulli, A. / Chirgadze, D.Y. / Blundell, T.L. / Abell, C. | ||||||
![]() | ![]() Title: Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Authors: Ciulli, A. / Scott, D.E. / Ando, M. / Reyes, F. / Saldanha, S.A. / Tuck, K.L. / Chirgadze, D.Y. / Blundell, T.L. / 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 | ![]() | 130.1 KB | Display | ![]() |
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PDB format | ![]() | 99.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1 MB | Display | |
Data in XML | ![]() | 26.7 KB | Display | |
Data in CIF | ![]() | 39.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3covSC ![]() 3coyC ![]() 3cozC 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: 31571.178 Da / Num. of mol.: 2 / Mutation: T2A, E77G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: P0A5R0, UniProt: P9WIL5*PLUS, pantoate-beta-alanine ligase (AMP-forming) #2: Chemical | #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 44.2 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8 Details: final soak solution: 12% PEG3000, 150 mM Li2SO4, 0.1 M imidazole, 2% ethanol, 10% glycerol, 20 mM MgCl2, 2.5 mM of inhibitor 2, 5% v/v DMSO, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 26, 2006 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.793 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→50 Å / Num. all: 50396 / Num. obs: 50195 / % possible obs: 99.6 % / Observed criterion σ(I): 2.5 / Redundancy: 3.7 % / Biso Wilson estimate: 19.7 Å2 / Rmerge(I) obs: 0.07 / Rsym value: 0.07 / Net I/σ(I): 10.9 |
Reflection shell | Resolution: 1.8→1.84 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.357 / Num. unique all: 3323 / Rsym value: 0.357 / % possible all: 99.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 3COV Resolution: 1.8→47.78 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.941 / SU B: 2.412 / SU ML: 0.077 Isotropic thermal model: individual isotropic temperature factors Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.12 / ESU R Free: 0.121 / 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: 23.573 Å2
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Refinement step | Cycle: LAST / Resolution: 1.8→47.78 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.805→1.851 Å / Total num. of bins used: 20
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