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Yorodumi- PDB-7ddv: Crystal structure of M.tuberculosis imidazole glycerol phosphate ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7ddv | ||||||
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Title | Crystal structure of M.tuberculosis imidazole glycerol phosphate dehydratase in complex with an inhibitor | ||||||
Components | Imidazoleglycerol-phosphate dehydratase | ||||||
Keywords | LYASE/LYASE INHIBITOR / Inhibitor / LYASE / LYASE-LYASE INHIBITOR complex | ||||||
Function / homology | Function and homology information imidazoleglycerol-phosphate dehydratase / imidazoleglycerol-phosphate dehydratase activity / L-histidine biosynthetic process / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | Mycobacterium tuberculosis (bacteria) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.2 Å | ||||||
Authors | Tiwari, S. / Pal, R.K. / Biswal, B.K. | ||||||
Citation | Journal: To Be Published Title: Crystal structure of M.tuberculosis imidazole glycerol phosphate dehydratase in complex with an inhibitor Authors: Tiwari, S. / Pal, R.K. / Biswal, B.K. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7ddv.cif.gz | 59.1 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7ddv.ent.gz | 38.9 KB | Display | PDB format |
PDBx/mmJSON format | 7ddv.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dd/7ddv ftp://data.pdbj.org/pub/pdb/validation_reports/dd/7ddv | HTTPS FTP |
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-Related structure data
Related structure data | 7dnqC 7fcyC 4gquS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 23633.516 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (bacteria) Strain: ATCC 25618 / H37Rv / Gene: hisB, Rv1601, MTCY336.03c / Production host: Mycolicibacterium smegmatis (bacteria) References: UniProt: P9WML9, imidazoleglycerol-phosphate dehydratase |
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-Non-polymers , 5 types, 131 molecules
#2: Chemical | #3: Chemical | ChemComp-H3L / ( | #4: Chemical | ChemComp-GOL / | #5: Chemical | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.47 Å3/Da / Density % sol: 50.11 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion / pH: 9 Details: 20% PEG1500, 0.2M sodium citrate tribasic dehydrate, 0.1M Tris HCL, pH 9.0 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54178 Å |
Detector | Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Sep 29, 2020 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54178 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→35 Å / Num. obs: 12742 / % possible obs: 100 % / Redundancy: 21.5 % / CC1/2: 0.92 / Net I/σ(I): 13.56 |
Reflection shell | Resolution: 2.2→2.28 Å / Num. unique obs: 1230 / CC1/2: 0.718 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4GQU Resolution: 2.2→33.74 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.934 / SU B: 5.034 / SU ML: 0.122 / Cross valid method: FREE R-VALUE / ESU R: 0.186 / ESU R Free: 0.167 Details: Hydrogens have been added in their 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 BULK SOLVENT | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 24.539 Å2
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Refinement step | Cycle: LAST / Resolution: 2.2→33.74 Å
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Refine LS restraints |
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LS refinement shell |
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