A validation study using 59 high-quality X-ray structures
of the complexes between drug-like molecules and the target proteins has demonstrated that ASEDock can faithfully reproduce experimentally determined docking modes of various drug like molecules in their target proteins .
Single crystal X-ray structure
of the compound revealed that the coordination geometry around the Cd(II) is octahedron comprising of two diethylthiourea ligands and two acetate ions acting as bidentate chelating ligands.
They have also isolated novel inhibitors and target enzymes, determined the x-ray structure
of two novel xylanase inhibitors and identified the plant genes responsible for the enzymes and for producing inhibitors.
Christian Griesinger, Director and Scientific Member at the Max Planck Institute for Biophysical Chemistry in Gttingen, Germany, observed: In combination with the static X-ray structure
, this 1.1 GHz data quantitatively explains the FRET (Frster resonance energy transfer) efficiency for the first time .
Keywords: X-ray structure
determination; IR spectroscopy; DFT calculations; Electronic structure properties, Docking studies.
analyses show that the finished fiber has areas in which several protein chains are interlinked via stable physical connections.
It automates the previously difficult aspects of x-ray structure
determination, from sample loading and alignment through data collection all the way to the mathematical structure solution.
The SMART X2S automates the previously difficult aspects of X-ray structure
determination, from sample loading and alignment through data collection and all the way to the mathematical structure solution.
A sampling of topics: ultrafast kinetic studies and the protein folding "speed limit," thermodynamic and kinetic aspects of protein folding, NRM studies of protein complexes, Bayesian restrain potentials for consistent inference of biomolecular structure from NRM data, novel insights into the mechanism of retinol binding by cellular retinol- binding protein, molecular dynamics simulations, and x-ray structure
and function study of the ribosome.
The 1.8 A x-ray structure
of this mutant and the effects of the cross-link on the kinetics of unfolding were consistent with an expected loss of entropy of the unfolded protein due to the cross-link, the disulfide accelerates folding relative to the uncross-linked form.
Last year the X-ray structure
of the complex was solved by a group in Switzerland, but this structure provided only a snapshot of the complex in one of its many poses.
Germline mutations in PTPN11, the gene encoding SHP2, occur in 50% of individuals affected by Noonan syndrome, whereas somatic mutations in this gene cause more than 30% of cases of juvenile myelomonocytic leukemia (JMML), and are more rarely found in other hematologic malignancies and tumors.The X-ray structure
of SHP2 shows a multidomain architecture compatible with an allosteric regulatory mechanism: under basal conditions SHP2 is inactive, because its N-terminal Src homology 2 (N-SH2) domain blocks the active site of the protein tyrosine phosphatase (PTP) domain.