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PMC:7594251 / 56268-58653 JSONTXT 7 Projects

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Id Subject Object Predicate Lexical cue
T388 0-6 Sentence denotes 3.1.5.
T389 7-52 Sentence denotes The INPHARMA Method for Pharmacophore Mapping
T390 53-271 Sentence denotes The INPHARMA method (see Figure 10) was designed to determine the relative orientation between two competitive ligands in the receptor-binding pocket through the observation of inter-ligand NOE between the two ligands.
T391 272-408 Sentence denotes It is a tr-NOE in nature as it is mediated by the bound conformation of the competing ligands and in exchange with the receptor protein.
T392 409-584 Sentence denotes The first example was competitive binding and observation of inter-ligand NOE between baccatin III and epothilone A in the presence of tubulin, which acts as a receptor [284].
T393 585-660 Sentence denotes Since the observation is on the ligand site, it provides unique advantages.
T394 661-752 Sentence denotes The detailed conformation of a ligand-protein complex can be addressed by conventional NMR.
T395 753-861 Sentence denotes However, it is time-consuming and demands full solving of the structure and there is also a size limitation.
T396 862-917 Sentence denotes From that aspect, ligand-based methods are more useful.
T397 918-1114 Sentence denotes The only limiting fact is that it should fulfill all the conditions of tr-NOE explained previously in terms of dissociation constant (Kd), fast exchange regime, and proper ligand to protein ratio.
T398 1115-1222 Sentence denotes Then, information on the ligand structure can be derived from tr-NOE build up as a function of mixing time.
T399 1223-1300 Sentence denotes This can be readily explained using the originally proposed schematics [284].
T400 1301-1415 Sentence denotes The NOESY spectrum of a mixture of the two ligands A and B in the presence of the common receptor (T) is recorded.
T401 1416-1667 Sentence denotes Under the situation that each of A and B exhibit competitive binding in a fast exchange regime with the receptor T, intermolecular tr-NOE peaks between the two ligands A and B can then be observed in the NOESY spectrum due to extensive spin diffusion.
T402 1668-1811 Sentence denotes During the NOESY mixing time, the first proton of ligand A (HA) binds to receptor T, which results in transfers of magnetization from HA to HT.
T403 1812-1996 Sentence denotes Subsequently, the complex AT dissociates as they fulfill the dissociation constant range, which creates the opportunity for ligand B to bind to the receptor T at the same binding site.
T404 1997-2102 Sentence denotes This results in the transfer of the magnetization of HT, which had been originally coming from HA, to HB.
T405 2103-2248 Sentence denotes As a result, an inter-molecular correlation HA–HB can be seen, and this inter-molecular NOE will be a function of mixing time as described above.
T406 2249-2385 Sentence denotes The detailed analysis of such intermolecular NOE peaks helps in assessing the relative orientation of each ligand in the binding pocket.