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- PDB-1nzw: Cys302Ser mutant of human mitochondrial aldehyde dehydrogenase co... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1nzw | ||||||
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Title | Cys302Ser mutant of human mitochondrial aldehyde dehydrogenase complexed with NADH and Mg2+ | ||||||
![]() | Aldehyde dehydrogenase | ||||||
![]() | OXIDOREDUCTASE / ALDH / NAD / NADH / isomerization | ||||||
Function / homology | ![]() Metabolism of serotonin / : / regulation of dopamine biosynthetic process / regulation of serotonin biosynthetic process / aldehyde catabolic process / phenylacetaldehyde dehydrogenase (NAD+) activity / alcohol metabolic process / aldehyde dehydrogenase [NAD(P)+] activity / ethanol catabolic process / Ethanol oxidation ...Metabolism of serotonin / : / regulation of dopamine biosynthetic process / regulation of serotonin biosynthetic process / aldehyde catabolic process / phenylacetaldehyde dehydrogenase (NAD+) activity / alcohol metabolic process / aldehyde dehydrogenase [NAD(P)+] activity / ethanol catabolic process / Ethanol oxidation / carboxylesterase activity / glyceraldehyde-3-phosphate dehydrogenase (NAD+) (non-phosphorylating) activity / aldehyde dehydrogenase (NAD+) / aldehyde dehydrogenase (NAD+) activity / Smooth Muscle Contraction / Mitochondrial protein degradation / NAD binding / carbohydrate metabolic process / electron transfer activity / mitochondrial matrix / mitochondrion / extracellular exosome Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Perez-Miller, S.J. / Hurley, T.D. | ||||||
![]() | ![]() Title: Coenzyme isomerization is integral to catalysis in aldehyde dehydrogenase Authors: Perez-Miller, S.J. / Hurley, T.D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 752.1 KB | Display | ![]() |
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PDB format | ![]() | 625 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.9 MB | Display | ![]() |
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Full document | ![]() | 3 MB | Display | |
Data in XML | ![]() | 141.2 KB | Display | |
Data in CIF | ![]() | 189.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1nzxC ![]() 1nzzC ![]() 1o00C ![]() 1o01C ![]() 1o02C ![]() 1o04C ![]() 1cw3S S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 54483.566 Da / Num. of mol.: 8 Fragment: Complete mature sequence (does not contain mitochondrial leader sequence). Mutation: C302S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-NA / #3: Chemical | ChemComp-MG / #4: Chemical | ChemComp-NAI / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.13 Å3/Da / Density % sol: 41.77 % | |||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.4 Details: ACES, PEG 6000, Guanidine HCl, MgCl2, DTT. Crystal soaked with NADH at pH 7.0 prior to data collection., pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K | |||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 20 ℃ / Method: vapor diffusion, sitting drop / PH range low: 6.6 / PH range high: 6.2 | |||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Aug 28, 2002 |
Radiation | Monochromator: Osmic Confocal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.65→25 Å / Num. all: 109474 / Num. obs: 100497 / % possible obs: 91.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Biso Wilson estimate: 26.9 Å2 / Rmerge(I) obs: 0.114 / Net I/σ(I): 8.1 |
Reflection shell | Resolution: 2.65→2.74 Å / Rmerge(I) obs: 0.402 / Mean I/σ(I) obs: 2.4 / Num. unique all: 7856 / % possible all: 72.4 |
Reflection | *PLUS Lowest resolution: 25 Å / Num. measured all: 369577 |
Reflection shell | *PLUS % possible obs: 72.4 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 1CW3 Resolution: 2.65→24.65 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 4700324.58 / Data cutoff high rms absF: 4700324.58 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber / Details: maximum likelihood target using amplitudes
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 10 Å2 / ksol: 0.287674 e/Å3 | ||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 28.4 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.65→24.65 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.65→2.74 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 10
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Xplor file |
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Refinement | *PLUS Lowest resolution: 25 Å / % reflection Rfree: 5 % / Rfactor Rwork: 0.218 | ||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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