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Yorodumi- PDB-7uq9: S48T Horse Liver Alcohol Dehydrogenase in Complex with NADH and N... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7uq9 | ||||||
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Title | S48T Horse Liver Alcohol Dehydrogenase in Complex with NADH and N-Cyclohexylformamide | ||||||
Components | Alcohol dehydrogenase E chain | ||||||
Keywords | OXIDOREDUCTASE / Ternary complex | ||||||
Function / homology | Function and homology information alcohol dehydrogenase (NAD+) activity, zinc-dependent / : / all-trans-retinol dehydrogenase (NAD+) activity / alcohol dehydrogenase / retinoic acid metabolic process / retinol metabolic process / zinc ion binding / cytosol Similarity search - Function | ||||||
Biological species | Equus caballus (horse) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.4 Å | ||||||
Authors | Zheng, C. / Boxer, S.G. | ||||||
Funding support | United States, 1items
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Citation | Journal: Nat.Chem. / Year: 2023 Title: Enhanced active-site electric field accelerates enzyme catalysis. Authors: Zheng, C. / Ji, Z. / Mathews, I.I. / Boxer, S.G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7uq9.cif.gz | 315.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7uq9.ent.gz | 251.4 KB | Display | PDB format |
PDBx/mmJSON format | 7uq9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/uq/7uq9 ftp://data.pdbj.org/pub/pdb/validation_reports/uq/7uq9 | HTTPS FTP |
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-Related structure data
Related structure data | 7u9nC 7utwC 8eiwC 8eixC 8eiyC 4dwvS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 40052.480 Da / Num. of mol.: 2 / Mutation: S48T Source method: isolated from a genetically manipulated source Details: horse liver protein, mutated S48T / Source: (gene. exp.) Equus caballus (horse) / Production host: Escherichia coli (E. coli) / References: UniProt: P00327, alcohol dehydrogenase #2: Chemical | ChemComp-ZN / #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | 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: 2.27 Å3/Da / Density % sol: 45.8 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop Details: PEG400 (10%-25%), 2mM NADH, 10mM N-cyclohexylformamide in Tris buffer at pH 8.20 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.979 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 5, 2020 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 1.4→38.26 Å / Num. obs: 130465 / % possible obs: 88.8 % / Redundancy: 7.5 % / CC1/2: 0.987 / Rmerge(I) obs: 0.11 / Rpim(I) all: 0.043 / Rrim(I) all: 0.118 / Net I/σ(I): 9.2 / Num. measured all: 984107 / Scaling rejects: 2076 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 4DWV Resolution: 1.4→38.26 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 19.81 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 65.25 Å2 / Biso mean: 21.0115 Å2 / Biso min: 9.4 Å2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.4→38.26 Å
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30
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