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- PDB-1keq: Crystal Structure of F65A/Y131C Carbonic Anhydrase V, covalently ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1keq | ||||||
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Title | Crystal Structure of F65A/Y131C Carbonic Anhydrase V, covalently modified with 4-chloromethylimidazole | ||||||
![]() | F65A/Y131C-MI Carbonic Anhydrase V | ||||||
![]() | LYASE / PROTON TRANSFER / ENGINEERED RESIDUE | ||||||
Function / homology | ![]() Reversible hydration of carbon dioxide / gluconeogenesis / carbonic anhydrase / carbonate dehydratase activity / one-carbon metabolic process / mitochondrion / zinc ion binding / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Jude, K.M. / Wright, S.K. / Tu, C. / Silverman, D.N. / Viola, R.E. / Christianson, D.W. | ||||||
![]() | ![]() Title: Crystal structure of F65A/Y131C-methylimidazole carbonic anhydrase V reveals architectural features of an engineered proton shuttle. Authors: Jude, K.M. / Wright, S.K. / Tu, C. / Silverman, D.N. / Viola, R.E. / Christianson, D.W. #1: ![]() Title: Introduction of Histidine Analogs Leads to Enhanced Proton Transfer in Carbonic Anhydrase V Authors: Earnhardt, J.N. / Wright, S.K. / Qian, M. / Tu, C. / Laipis, P.J. / Viola, R.E. / Silverman, D.N. #2: ![]() Title: Structure determination of murine mitochondrial carbonic anhydrase V at 2.45-A resolution: implications for catalytic proton transfer and inhibitor design. Authors: Boriack-Sjodin, P.A. / Heck, R.W. / Laipis, P.J. / Silverman, D.N. / Christianson, D.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 120.9 KB | Display | ![]() |
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PDB format | ![]() | 92 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 465.1 KB | Display | ![]() |
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Full document | ![]() | 470.3 KB | Display | |
Data in XML | ![]() | 24.8 KB | Display | |
Data in CIF | ![]() | 36.4 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1dmxS 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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2 | ![]()
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Unit cell |
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Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 28139.725 Da / Num. of mol.: 2 / Fragment: Carbonic Anhydrase Vc Mutation: Truncation of mitochondrial leader sequence and first 21 residues, F65A/Y131C Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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-Non-polymers , 5 types, 482 molecules ![](data/chem/img/K.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/4MZ.gif)
![](data/chem/img/ACY.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/ZN.gif)
![](data/chem/img/4MZ.gif)
![](data/chem/img/ACY.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-K / | ||||||
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#3: Chemical | #4: Chemical | ChemComp-4MZ / #5: Chemical | #6: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.61 Å3/Da / Density % sol: 52.45 % | ||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.7 Details: PEG 8000, sodium acetate, DTT, sucrose monolaurate, MES, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K | ||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS | ||||||||||||||||||||||||||||||||||||||||||
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: ADSC QUANTUM 4 / Detector: CCD / Date: Apr 17, 2001 / Details: mirrors |
Radiation | Monochromator: Double-crystal, fixed-exit Si-III / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9796 Å / Relative weight: 1 |
Reflection | Resolution: 1.85→25 Å / Num. obs: 46338 / % possible obs: 97.6 % / Observed criterion σ(I): -3 / Redundancy: 3 % / Biso Wilson estimate: 16.5 Å2 / Rmerge(I) obs: 0.051 / Net I/σ(I): 13.1 |
Reflection shell | Resolution: 1.85→1.92 Å / Redundancy: 3 % / Rmerge(I) obs: 0.217 / Mean I/σ(I) obs: 3 / Num. unique all: 4557 / % possible all: 96.4 |
Reflection | *PLUS Highest resolution: 1.88 Å / Lowest resolution: 25 Å / Num. obs: 46312 / % possible obs: 96.8 % / Num. measured all: 141410 |
Reflection shell | *PLUS % possible obs: 87.9 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1DMX Resolution: 1.88→24.56 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 253283.34 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 Stereochemistry target values: Examples of Stereochemistry target values (mmCIF item _refine.ndb_stereochemistry_target_values) Example 1: Engh & Huber Details: Maximum likelihood
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 50.0435 Å2 / ksol: 0.362292 e/Å3 | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 18 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.88→24.56 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.88→1.99 Å / Rfactor Rfree error: 0.014 / Total num. of bins used: 6
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Xplor file |
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Refinement | *PLUS Lowest resolution: 25 Å / Num. reflection obs: 44468 / σ(F): 0 / % reflection Rfree: 4 % / Rfactor obs: 0.191 / Rfactor Rfree: 0.222 | ||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 18 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.234 / % reflection Rfree: 3.9 % / Rfactor Rwork: 0.22 |