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- PDB-6qlq: Galectin-3C in complex with fluoroaryltriazole monothiogalactosid... -
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Open data
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Basic information
Entry | Database: PDB / ID: 6qlq | ||||||
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Title | Galectin-3C in complex with fluoroaryltriazole monothiogalactoside derivative 4 | ||||||
![]() | Galectin-3![]() | ||||||
![]() | SUGAR BINDING PROTEIN / ![]() | ||||||
Function / homology | ![]() negative regulation of protein tyrosine phosphatase activity / negative regulation of immunological synapse formation / negative regulation of T cell activation via T cell receptor contact with antigen bound to MHC molecule on antigen presenting cell / RUNX2 regulates genes involved in differentiation of myeloid cells / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Kumar, R. / Peterson, K. / Nilsson, U.J. / Logan, D.T. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions. Authors: Kumar, R. / Ignjatovic, M.M. / Peterson, K. / Olsson, M. / Leffler, H. / Ryde, U. / Nilsson, U.J. / Logan, D.T. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 108.4 KB | Display | ![]() |
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PDB format | ![]() | 83.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6qlnC ![]() 6qloC ![]() 6qlpC ![]() 6qlrC ![]() 6qlsC ![]() 6qltC ![]() 6qluC ![]() 3zslS 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: 15701.049 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-PEG / ![]() |
#3: Chemical | ChemComp-J4E / ( |
#4: Chemical | ChemComp-CL / ![]() |
#5: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.09 Å3/Da / Density % sol: 41.3 % |
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Crystal grow![]() | Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 30% PEG 4000, 0.1 M Tris/HCl pH 7.5, 0.1 M MgCl2, 0.4 M NaSCN, 7.9 mM beta-mercaptoethanol |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 21, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.079→28.743 Å / Num. obs: 56658 / % possible obs: 99.36 % / Redundancy: 5.8 % / Biso Wilson estimate: 9.55 Å2 / Rmerge(I) obs: 0.1159 / Rpim(I) all: 0.05208 / Rrim(I) all: 0.1274 / Net I/σ(I): 10.2 |
Reflection shell | Resolution: 1.079→1.118 Å / Redundancy: 5.6 % / Rmerge(I) obs: 2.434 / Num. unique obs: 5501 / Rpim(I) all: 1.109 / Rrim(I) all: 2.683 / % possible all: 95.83 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 3zsl Resolution: 1.079→28.743 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 19.57
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.079→28.743 Å
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Refine LS restraints |
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LS refinement shell |
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