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- PDB-1nve: Crystal structure of 3-dehydroquinate synthase (DHQS) in complex ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1nve | ||||||
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Title | Crystal structure of 3-dehydroquinate synthase (DHQS) in complex with ZN2+ and NAD | ||||||
![]() | 3-DEHYDROQUINATE SYNTHASE | ||||||
![]() | LYASE / SHIKIMATE PATHWAY / AROMATIC AMINO ACID BIOSYNTHESIS / DHQS / OPEN FORM / FORM E / DOMAIN MOVEMENT / CYCLASE | ||||||
Function / homology | ![]() 3-dehydroquinate synthase / 3-dehydroquinate synthase activity / shikimate kinase / shikimate dehydrogenase (NADP+) / 3-phosphoshikimate 1-carboxyvinyltransferase / 3-phosphoshikimate 1-carboxyvinyltransferase activity / shikimate kinase activity / shikimate 3-dehydrogenase (NADP+) activity / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity ...3-dehydroquinate synthase / 3-dehydroquinate synthase activity / shikimate kinase / shikimate dehydrogenase (NADP+) / 3-phosphoshikimate 1-carboxyvinyltransferase / 3-phosphoshikimate 1-carboxyvinyltransferase activity / shikimate kinase activity / shikimate 3-dehydrogenase (NADP+) activity / 3-dehydroquinate dehydratase / 3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process / phosphorylation / ATP binding / metal ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Nichols, C.E. / Ren, J. / Lamb, H.K. / Hawkins, A.R. / Stammers, D.K. | ||||||
![]() | ![]() Title: Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase Authors: Nichols, C.E. / Ren, J. / Lamb, H.K. / Hawkins, A.R. / Stammers, D.K. #1: ![]() Title: Identification of many crystal forms of Aspergillus nidulans Dehydroquinate Synthase Authors: Nichols, C.E. / Ren, J. / Lamb, H. / Haldane, F. / Hawkins, A.R. / Stammers, D.K. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 317.7 KB | Display | ![]() |
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PDB format | ![]() | 257.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.4 MB | Display | ![]() |
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Full document | ![]() | 1.4 MB | Display | |
Data in XML | ![]() | 68.3 KB | Display | |
Data in CIF | ![]() | 92.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1nr5C ![]() 1nrxSC ![]() 1nuaC ![]() 1nvaC ![]() 1nvbC ![]() 1nvdC ![]() 1nvfC 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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2 | ![]()
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Unit cell |
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Details | The asymmetric unit contains two crystallographic dimers chains A+B and C+D respectively, each equivalent to the biological dimer. |
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Components
#1: Protein | Mass: 42966.535 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-ZN / #3: Chemical | #4: Chemical | ChemComp-NAD / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.43 Å3/Da / Density % sol: 48.93 % | ||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8 Details: PEG3350, HEPES, DMSO, NA/K-TARTRATE, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K | ||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Details: Nichols, C.E., (2001) Acta Crystallogr., Sect.D, 57, 306. | ||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Mar 1, 2000 / Details: OSMIC MULTILAYER |
Radiation | Monochromator: OSMIC MULTILAYER OPTICS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.58→30 Å / Num. all: 53149 / Num. obs: 52135 / % possible obs: 98.1 % / Observed criterion σ(I): -1.5 / Redundancy: 3.66 % / Biso Wilson estimate: 67.3 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 16.25 |
Reflection shell | Resolution: 2.58→2.67 Å / Redundancy: 2.64 % / Rmerge(I) obs: 0.442 / Mean I/σ(I) obs: 2.17 / Num. unique all: 5327 / % possible all: 78.8 |
Reflection | *PLUS Lowest resolution: 40 Å / % possible obs: 97.1 % / Redundancy: 3.6 % / Rmerge(I) obs: 0.07 |
Reflection shell | *PLUS Lowest resolution: 2.63 Å / % possible obs: 68.6 % / Redundancy: 1.89 % / Rmerge(I) obs: 0.412 / Mean I/σ(I) obs: 2.09 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1NRX Resolution: 2.58→25.57 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 1396837.81 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 47.9276 Å2 / ksol: 0.289413 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 55.7 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.58→25.57 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.58→2.67 Å / Rfactor Rfree error: 0.022 / Total num. of bins used: 10
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Xplor file |
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Refinement | *PLUS Lowest resolution: 40 Å / Rfactor Rfree: 0.273 / Rfactor Rwork: 0.205 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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