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- PDB-4nvj: Predicting protein conformational response in prospective ligand ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4nvj | ||||||
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Title | Predicting protein conformational response in prospective ligand discovery. | ||||||
![]() | Cytochrome c peroxidase![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() ![]() | ||||||
![]() | Fischer, M. / Fraser, J.S. | ||||||
![]() | ![]() Title: Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery. Authors: Fischer, M. / Coleman, R.G. / Fraser, J.S. / Shoichet, B.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 | ![]() | 81.8 KB | Display | ![]() |
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PDB format | ![]() | 60.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4nvaC ![]() 4nvbC ![]() 4nvcC ![]() 4nvdC ![]() 4nveC ![]() 4nvfC ![]() 4nvgC ![]() 4nvhC ![]() 4nviC ![]() 4nvkC ![]() 4nvlC ![]() 4nvmC ![]() 4nvnC ![]() 4nvoC ![]() 4oq7C 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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Unit cell |
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Components
#1: Protein | ![]() Mass: 32928.582 Da / Num. of mol.: 1 / Fragment: UNP RESIDUES 72-362 / Mutation: P190G, W191G, DELETIONS G192-A193 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() Strain: RM11-1A / Gene: CCP1 CCP CPO YKR066C, SCRG_04081 / Production host: ![]() ![]() ![]() |
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#2: Chemical | ChemComp-HEM / ![]() |
#3: Chemical | ChemComp-2NX / |
#4: Chemical | ChemComp-MES / ![]() |
#5: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.96 Å3/Da / Density % sol: 58.46 % |
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Crystal grow![]() | Temperature: 283 K / Method: vapor diffusion, hanging drop / pH: 6 Details: Compound soaked into crystal grown in equal volume of 500mM MES buffer (pH 6.0) and 25% MPD, vapor diffusion, hanging drop, temperature 283K |
-Data collection
Diffraction | Mean temperature: 273 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 11, 2012 |
Radiation | Monochromator: KOHZU DUAL DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.81→46 Å / Num. all: 36134 / Num. obs: 36134 / % possible obs: 99.5 % / Observed criterion σ(F): 1.34 / Observed criterion σ(I): 2 / Redundancy: 4.1 % / Biso Wilson estimate: 20.876 Å2 / Rmerge(I) obs: 0.074 / Net I/σ(I): 13.6 |
Reflection shell | Resolution: 1.81→1.86 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.715 / Mean I/σ(I) obs: 2 / Num. unique all: 2613 / % possible all: 99.8 |
-Phasing
Phasing![]() | Method: ![]() |
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Processing
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Refinement | Method to determine structure![]() ![]()
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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: 86.07 Å2 / Biso mean: 24.9303 Å2 / Biso min: 11.29 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.813→46 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13 / % reflection obs: 100 %
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