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- PDB-6s7z: Fumarate hydratase of Mycobacterium tuberculosis in complex with ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6s7z | ||||||
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Title | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | ||||||
![]() | Fumarate hydratase class II | ||||||
![]() | LYASE / Fumarate hydratase / Fumarase | ||||||
Function / homology | ![]() tricarboxylic acid cycle heteromeric enzyme complex / fumarate hydratase activity / fumarate hydratase / fumarate metabolic process / tricarboxylic acid cycle / peptidoglycan-based cell wall / extracellular region / plasma membrane / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Whitehouse, A.J. / Libardo, M.D. / Kasbekar, M. / Brear, P. / Fischer, G. / Thomas, C.J. / Barry, C.E. / Boshoff, H.I. / Coyne, A.G. / Abell, C. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode. Authors: Whitehouse, A.J. / Libardo, M.D.J. / Kasbekar, M. / Brear, P.D. / Fischer, G. / Thomas, C.J. / Barry 3rd, C.E. / Boshoff, H.I.M. / Coyne, A.G. / 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 | ![]() | 372.5 KB | Display | ![]() |
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PDB format | ![]() | 301.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.2 MB | Display | ![]() |
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Full document | ![]() | 1.2 MB | Display | |
Data in XML | ![]() | 74.1 KB | Display | |
Data in CIF | ![]() | 110.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 6s43SC ![]() 6s7kC ![]() 6s7sC ![]() 6s7uC ![]() 6s7wC ![]() 6s88C 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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1 |
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 50191.805 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Gene: fum, fumC, DSI35_09545, ERS007663_02818, ERS007679_02635, ERS007688_02307, ERS007722_03256, ERS023446_00966, ERS024276_01230, ERS027646_00759, ERS027653_00188, ERS027654_00515, ERS027659_00384, ...Gene: fum, fumC, DSI35_09545, ERS007663_02818, ERS007679_02635, ERS007688_02307, ERS007722_03256, ERS023446_00966, ERS024276_01230, ERS027646_00759, ERS027653_00188, ERS027654_00515, ERS027659_00384, ERS027661_00671, ERS027666_02275, ERS124361_03161, SAMEA2682864_03539, SAMEA2683035_02636 Plasmid: pNAN / Production host: ![]() ![]() References: UniProt: A0A045IXZ8, UniProt: P9WN93*PLUS, fumarate hydratase #2: Chemical | #3: Chemical | ChemComp-MG / | #4: Chemical | ChemComp-FMT / | #5: Water | ChemComp-HOH / | Has ligand of interest | Y | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.71 Å3/Da / Density % sol: 54.64 % / Mosaicity: 0.28 ° |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: NaCl, Tris, TCEP, PEG3350, DMSO, magnesium formate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: ![]() ![]() ![]() | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 17, 2018 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.85→52.2 Å / Num. obs: 173226 / % possible obs: 99.4 % / Redundancy: 5.3 % / CC1/2: 0.991 / Rmerge(I) obs: 0.185 / Rpim(I) all: 0.088 / Rrim(I) all: 0.206 / Net I/σ(I): 6.8 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: ![]() |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 6S43 Resolution: 1.85→52.2 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.928 / SU B: 0.001 / SU ML: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.112 / ESU R Free: 0.131 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||
Displacement parameters | Biso max: 136.18 Å2 / Biso mean: 27.051 Å2 / Biso min: 9.76 Å2
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Refinement step | Cycle: final / Resolution: 1.85→52.2 Å
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LS refinement shell | Resolution: 1.85→1.897 Å / Rfactor Rfree error: 0
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