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- PDB-3atj: HEME LIGAND MUTANT OF RECOMBINANT HORSERADISH PEROXIDASE IN COMPL... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3atj | ||||||
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Title | HEME LIGAND MUTANT OF RECOMBINANT HORSERADISH PEROXIDASE IN COMPLEX WITH BENZHYDROXAMIC ACID | ||||||
![]() | PROTEIN (HORSERADISH PEROXIDASE C1A) | ||||||
![]() | OXIDOREDUCTASE / PEROXIDASE / HEME ENZYME / MUTANT | ||||||
Function / homology | ![]() lactoperoxidase activity / peroxidase / vacuole / hydrogen peroxide catabolic process / response to oxidative stress / heme binding / extracellular region / metal ion binding Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Meno, K. / White, C.G. / Smith, A.T. / Gajhede, M. | ||||||
![]() | ![]() Title: Structural and Catalytical Implications of a F221M Mutation in the Proximal Pocket of Horseradish Peroxidase C (HRP C) Authors: Meno, K. / White, C.G. / Smith, A.T. / Gajhede, M. #1: ![]() Title: Structural Interactions between Horseradish Peroxidase C and the Substrate Benzhydroxamic Acid Determined by X-Ray Crystallography Authors: Henriksen, A. / Schuller, D.J. / Meno, K. / Welinder, K.G. / Smith, A.T. / Gajhede, M. #2: ![]() Title: Crystal Structure of Horseradish Peroxidase C at 2.15 A Resolution Authors: Gajhede, M. / Schuller, D.J. / Henriksen, A. / Smith, A.T. / Poulos, T.L. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 143.3 KB | Display | ![]() |
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PDB format | ![]() | 109.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.1 MB | Display | ![]() |
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Full document | ![]() | 1.1 MB | Display | |
Data in XML | ![]() | 27.1 KB | Display | |
Data in CIF | ![]() | 38.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2atjS 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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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-1, -0.0063, 0.0026), Vector: |
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Components
#1: Protein | Mass: 34063.363 Da / Num. of mol.: 2 / Mutation: F221M Source method: isolated from a genetically manipulated source Details: CONTAINS HEME, TWO STRUCTURAL CALCIUM IONS, AND BENZHYDROXAMIC ACID BOUND IN ACTIVE SITE Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-CA / #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | Nonpolymer details | THE CHARGE IS UNKNOWN SINCE IT IS POSITIONED IN THE ACTIVE SITE, WHICH CHANGES THE NORMAL PKA THE ...THE CHARGE IS UNKNOWN SINCE IT IS POSITIONED | Sequence details | THE N-TERMINAL METHIONINE ORIGINATES FROM THE E. COLI EXPRESSION SYSTEM. RESIDUES 1 - 29 AND 339 - ...THE N-TERMINAL METHIONINE | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.6 Å3/Da / Density % sol: 52.8 % |
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Crystal grow | pH: 6.5 / Details: pH 6.5 |
-Data collection
Diffraction | Mean temperature: 290 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU / Detector: IMAGE PLATE / Date: Jun 1, 1997 |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→50 Å / Num. obs: 32731 / % possible obs: 92.2 % / Observed criterion σ(I): -3 / Redundancy: 2.2 % / Biso Wilson estimate: 6.8 Å2 / Rmerge(I) obs: 0.095 / Net I/σ(I): 10 |
Reflection shell | Resolution: 2.2→2.24 Å / Redundancy: 2 % / Rmerge(I) obs: 0.255 / Mean I/σ(I) obs: 3 / % possible all: 92.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2ATJ Resolution: 2.2→50 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 Details: BULK SOLVENT MODEL USED. THE STRUCTURE WAS REFINED USING STRICT NON- CRYSTALLOGRAPHIC SYMMETRY CONSTRAINTS.
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Displacement parameters | Biso mean: 15.6 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.2→50 Å
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Refine LS restraints |
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Refine LS restraints NCS | NCS model details: CONSTRAINTS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 2.2→2.24 Å / Rfactor Rfree error: 0.02 / Total num. of bins used: 20
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Xplor file |
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