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Yorodumi- PDB-1h0s: 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in c... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1h0s | ||||||
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Title | 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with 3-hydroxyimino-quinic acid | ||||||
Components | 3-DEHYDROQUINATE DEHYDRATASE | ||||||
Keywords | LYASE / SHIKIMATE PATHWAY / ALPHA/BETA PROTEIN | ||||||
Function / homology | Function and homology information quinate catabolic process / Chorismate via Shikimate Pathway / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process / cytosol Similarity search - Function | ||||||
Biological species | MYCOBACTERIUM TUBERCULOSIS (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å | ||||||
Authors | Roszak, A.W. / Frederickson, M. / Abell, C. / Coggins, J.R. / Lapthorn, A.J. | ||||||
Citation | Journal: To be Published Title: Structural Basis for Specificity of Oxime Based Inhibitors Towards Type II Dehydroquinase from Mycobacterium Tuberculosis Authors: Robinson, D.A. / Roszak, A.W. / Frederickson, M. / Abell, C. / Coggins, J.R. / Lapthorn, A.J. #1: Journal: Nat.Struct.Biol. / Year: 1999 Title: The Two Types of 3-Dehydroquinase Have Distinct Structures But Catalyze the Same Overall Reaction. Authors: Gourley, D.G. / Shrive, A.K. / Polikarpov, I. / Krell, T. / Coggins, J.R. / Hawkins, A.R. / Isaacs, N.W. / Sawyer, L. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1h0s.cif.gz | 46.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1h0s.ent.gz | 33.2 KB | Display | PDB format |
PDBx/mmJSON format | 1h0s.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/h0/1h0s ftp://data.pdbj.org/pub/pdb/validation_reports/h0/1h0s | HTTPS FTP |
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-Related structure data
Related structure data | 2dhqS S: Starting model for refinement |
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Similar structure data |
-Links
-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: 15676.737 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) MYCOBACTERIUM TUBERCULOSIS (bacteria) / Strain: H37RV / Plasmid: MPET / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: P0A4Z6, UniProt: P9WPX7*PLUS, 3-dehydroquinate dehydratase | ||||
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#2: Chemical | ChemComp-FA6 / | ||||
#3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.77 Å3/Da / Density % sol: 55.5 % |
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Crystal grow | pH: 6.5 Details: 20% ME2KPEG,0.5M AMMONIUM SULPHATE 0.1M MOPS PH 6.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SRS / Beamline: PX9.6 / Wavelength: 0.87 |
Detector | Type: ADSC CCD / Detector: CCD / Date: Jul 7, 1999 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.87 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→70 Å / Num. obs: 117533 / % possible obs: 100 % / Redundancy: 6.3 % / Biso Wilson estimate: 21.62 Å2 / Rmerge(I) obs: 0.077 / Net I/σ(I): 12.3 |
Reflection shell | Resolution: 1.69→1.73 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.808 / Mean I/σ(I) obs: 2.23 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 2DHQ Resolution: 1.7→72.55 Å / SU B: 1.739 / SU ML: 0.056 / σ(F): 0 / ESU R: 0.087 / ESU R Free: 0.091 / Details: RESIDUES 20-25 ARE DISORDERED
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Displacement parameters | Biso mean: 13.5 Å2 | ||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.7→72.55 Å
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