Histogram of ResProx equivalent resolution for NMR models and experimental resolution for X-ray structures . 500 NMR ensembles and 500 X-ray structures were randomly selected from the PDB . Proteins were grouped in 0.25?resolution bins.
32.
Lawrence M . Szewczuk " et al . " have virtually screened more than a million compounds by 3D high-throughput docking into the active site of X-ray structure for AANAT, and then tested 241 compounds as inhibitors.
33.
Sequence alignments showed that the exact catalytic triad of the animal enzyme ( Asp-226, Glu-403 and His-430 ) is present in JHEH . In addition, the X-ray structure of " Bombyx mori"
34.
The X-ray structure of dihydroimidazole-2-ylidene shows a N-C-N bond angle of ca . 106? whilst the angle of the acyclic carbene is 121? both greater than those seen for imidazol-2-ylidenes.
35.
Though a number of computational methods have been developed for detecting protein knots, there are still no completely automatic methods to detect protein knots without the necessary manual intervention due to the missing residues or chain breaks in the X-ray structures or the nonstandard PDB formats.
36.
The X-ray structure of the NorM was determined to 3.65 ? revealing an outward-facing conformation with two portals open to the outer leaflet of the membrane and a unique topology of the predicted 12 transmembrane helices distinct from any other known multidrug resistance transporter.
37.
According to both " ab initio " calculations and the experimental X-ray structure, the cation is planar, symmetric, and approximately V-shaped, with bond angles 111?at the central atom ( angle N2 N3 N4 ) and 168?at the second and fourth atoms ( angles N1 N2 N3 and N3 N4 N5 ).
38.
Karplus and his then graduate student Bruce Gelin decided the time was ripe to develop a program that would make it possible to take a given amino acid sequence and a set of coordinates ( e . g ., from the X-ray structure ) and to use this information to calculate the energy of the system as a function of the atomic positions.
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