HETEROGEN REGARDING THE LIGAND A37, THE USER SHOULD REFER TO COMPOUND NO. 1 IN THE MAIN REFERENCE ...HETEROGEN REGARDING THE LIGAND A37, THE USER SHOULD REFER TO COMPOUND NO. 1 IN THE MAIN REFERENCE FOR THIS ENTRY, VON GELDERN ET AL. (FIG. 1).
Mass: 377.630 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C13H7Cl3N2O3S
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.66 Å3/Da / Density % sol: 53.72 %
Crystal grow
Method: vapor diffusion, under oil / pH: 6.5 Details: 0.2 M magnesium acetate, 0.1M sodium cacodylate, 20% PEG8K in the presence of ZMP, pH 6.5, vapor diffusion, under oil
Resolution: 2.95→3.04 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.304 / Mean I/σ(I) obs: 2.9 / Num. unique all: 2467 / Rsym value: 0.238 / % possible all: 65.7
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Processing
Software
Name
Version
Classification
CNX
2002
refinement
MAR345
datacollection
HKL-2000
datascaling
CNX
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.95→19.89 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 410349.17 / Data cutoff low absF: 0 / Isotropic thermal model: GROUP / Cross valid method: THROUGHOUT / σ(F): 2 / Stereochemistry target values: Engh & Huber Details: Entries 2fhy, 2fie and 2fix characterize the binding mode of benzoxazoles as allosteric inhibitors of human liver FBPase as described in the associated references. These three entries focus ...Details: Entries 2fhy, 2fie and 2fix characterize the binding mode of benzoxazoles as allosteric inhibitors of human liver FBPase as described in the associated references. These three entries focus on the binding mode and interactions in the proximity of the ligands. The medium to low resolution of the crystallographic data (3.3, 2.95 and 2.8 A) and the limited quality and extent of the available data, especially for entry 2fix, should be considered when trying to extract accurate interatomic distances between the ligands and the protein, at certain regions of the protein exposed to solvent.
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