In order to increase affinity for A1R, A2AR, A2BR and A3R subtypes without destroying the agonistic activity, the adenosine molecule may be modified in three possible positions: the 5′-position of the ribose moiety of adenine, the N6- and C2-positions of the adenine purine ring...
aStructural alignment of the three indicated states of OCT3 shows an overall high degree of similarity.bSame as in a, view from the extracellular space. The positions of each transmembrane (TM) helix are indicated. The residues flanking the extended extracellular loop 1 (ECL1) are indicated wi...
Subsequently, the system was relaxed by minimizing it to a minimum for 5000 steps using conjugate-gradient algorithm and simulated for 5 ns at 310 K, with all the heavy atoms of the protein and the substrate restrained to their crystallographic positions with a force constant of k = ...
peptide representing a prolonged second transmembrane segment (positions 73–99) of BTL protein TM3 peptide represented third transmembrane region (residues 220–237) of BTL protein HSQC Heteronuclear Single Quantum Correlation spectroscopy TAV time-averaged distance restraints RFD radial distribution function...
⁎Underlined data indicates majorspecies detected.†CT = C-terminal; NT = N-terminal; amino acid positions (where given) in brackets.‡Suggested by authors to be non-specific. N.B.§Raised to a 15aa sequencebetween TMD 7 and 8. Studies reported where SERT protein band was indicated ...
The positions of the metal-binding residues are highlighted on the molecular surface, and also shown as stick models. (c) Close-up view of the Fe2 þ -binding site. The anomalous difference density of Fe2 þ (contoured at 4s) is shown as green mesh, and the refined 2Fo À Fc ...
The side chain positions were temporarily refined to the cryoEM helical densities using the real- space refine zone feature in Coot with planar peptide, Ramachandran and α-helix restraints. The loops between the TMs were similarly refined in Coot without the α- helix restraints. This procedure ...
(Figs.1c, d, fand4c) is in line with this speculative model, suggesting that acyl chains could, in principle, occupy similar positions during FA translocation. While the resolution of IO structure is insufficient to visualize lipids, superposition of the IO structure on that of the OO ...
Structure- activity analysis suggested that the R2 and R4 positions of the compounds may participate in the inhibition mechanism. Furthermore, we validated that the R2 group or the R4 group was bound inside the So region of the UT-B through structure- based drug design, ligand-based and 3D-...
The values in parentheses below each ICL show loop conservation scores (LCS) calculated as the ratio between sum of conservation scores of all residues positions in each loop by the total no of residues in that loop. The values are arbitrary based on the conservation of individual amino acids ...