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- PDB-4b74: Discovery of an allosteric mechanism for the regulation of HCV NS... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4b74 | ||||||
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Title | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | ||||||
![]() | NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Saalau-Bethell, S.M. / Woodhead, A.J. / Chessari, G. / Carr, M.G. / Coyle, J. / Graham, B. / Hiscock, S.D. / Murray, C.W. / Pathuri, P. / Rich, S.J. ...Saalau-Bethell, S.M. / Woodhead, A.J. / Chessari, G. / Carr, M.G. / Coyle, J. / Graham, B. / Hiscock, S.D. / Murray, C.W. / Pathuri, P. / Rich, S.J. / Richardson, C.J. / Williams, P.A. / Jhoti, H. | ||||||
![]() | ![]() Title: Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function Authors: Saalau-Bethell, S.M. / Woodhead, A.J. / Chessari, G. / Carr, M.G. / Coyle, J. / Graham, B. / Hiscock, S.D. / Murray, C.W. / Pathuri, P. / Rich, S.J. / Richardson, C.J. / Williams, P.A. / Jhoti, H. | ||||||
History |
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Remark 700 | SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 270 KB | Display | ![]() |
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PDB format | ![]() | 215.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4b6eC ![]() 4b6fC ![]() 4b71C ![]() 4b73C ![]() 4b75C ![]() 4b76C ![]() 1cu1S 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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Unit cell |
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Components
#1: Protein | Mass: 70869.391 Da / Num. of mol.: 2 / Fragment: RESIDUES 1678-1690 AND 1029-1657 Source method: isolated from a genetically manipulated source Details: THE PROTEIN CRYSTALLISED IS A FUSION PROTEIN, COMPRISING A HEXA-HIS TAG, A LINKER REGION, A 11 RESIDUE NS4A COFACTOR PEPTIDE AND THE NS3 PROTEIN Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: P26663, ![]() ![]() #2: Chemical | #3: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.2 Å3/Da / Density % sol: 56 % / Description: NONE |
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Crystal grow![]() | pH: 6.5 Details: 0.2 M 2-(N-MORPHOLINO)ETHANESULFONIC ACID (MES)-NAOH PH 6.6, 14-20% W/V POLYETHYLENE GLYCOL (PEG) 6000, 10% W/V 2-METHYL-2,4-PENTANDIOL (MPD) |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC CCD / Detector: CCD / Date: Aug 2, 2010 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 2.18→91.1 Å / Num. obs: 71665 / % possible obs: 99 % / Observed criterion σ(I): 2 / Redundancy: 4.8 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 13.5 |
Reflection shell | Resolution: 2.18→2.24 Å / Redundancy: 4 % / Rmerge(I) obs: 0.78 / Mean I/σ(I) obs: 1.7 / % possible all: 90.9 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1CU1 Resolution: 2.18→62.36 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.921 / SU B: 5.763 / SU ML: 0.148 / Cross valid method: THROUGHOUT / ESU R: 0.241 / ESU R Free: 0.211 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 38.21 Å2
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Refinement step | Cycle: LAST / Resolution: 2.18→62.36 Å
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Refine LS restraints |
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