LitCovid-sentences  

PMC:7094172 / 20107-22558 JSONTXT 12 Projects

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Id Subject Object Predicate Lexical cue
T161 0-130 Sentence denotes We attempted to obtain crystals of MERS-CoV N-NTD in complex with compounds P1, P2, and P3 by cocrystallization or ligand-soaking.
T162 131-275 Sentence denotes With the exception of P2, the complex structures of N-NTD with P1 and P3 were solved at resolutions of 3.09 and 2.77 Å, respectively (Table S1).
T163 276-347 Sentence denotes The overall structures of the complexes resembled that of apo-MERS-CoV.
T164 348-531 Sentence denotes Both complexes revealed well-defined unbiased densities in the dimer interface and permitted detailed analysis of the interactions between the compounds and MERS-CoV N-NTD (Figure 5).
T165 532-654 Sentence denotes The interactions between the N protein and each compound were calculated with the Discovery Studio Client (v19.1.0.18287).
T166 655-751 Sentence denotes Most interactions were hydrophobic contacts, which were consistent with our selection rationale.
T167 752-895 Sentence denotes In the P1 complex, N68, F135, and D143 on monomer 1 and V41, G106, P107, and T137 on monomer 2 packed against P1 to create a dimer (Figure 5A).
T168 896-979 Sentence denotes In addition, two nonbonding interactions were detected between P1 and the monomers.
T169 980-1085 Sentence denotes There was a π-anion interaction between the benzene ring of the P1 indoline moiety and D143 of monomer 1.
T170 1086-1208 Sentence denotes There was also a π-donor hydrogen bond between the other P1 benzene ring and the T137 side chain of monomer 2 (Figure 5B).
T171 1209-1342 Sentence denotes Relative to P1, P3 bound more deeply into the dimer interface and interacted with a larger number of residues on both N-NTD monomers.
T172 1343-1504 Sentence denotes The amino acid composition of this binding region was W43, N66, N68, S69, T70, N73, and F135 on monomer 1 and V41, G104, T105, G106, A109, and T137 on monomer 2.
T173 1505-1709 Sentence denotes These residues along with P3 generated a massive hydrophobic driving force allowing the proteins and ligands to pack against each other and stabilize the dimeric conformation of the N protein (Figure 5C).
T174 1710-1784 Sentence denotes Several nonbonding interactions were also observed at the P3-binding site.
T175 1785-1928 Sentence denotes These included the interaction between the P3 benzene ring and N68 of monomer 1 and A109 of monomer 2 via π-lone pair and π-alkyl interactions.
T176 1929-2012 Sentence denotes The dimethylaminomethyl moiety of P3 was a major source of nonbonding interactions.
T177 2013-2121 Sentence denotes Three π-cation interactions formed between this moiety and the aromatic groups of W43 and F135 in monomer 1.
T178 2122-2241 Sentence denotes This moiety also formed a π-lone pair interaction with N66 and a π-sigma interaction with W43 of monomer 1 (Figure 5D).
T179 2242-2451 Sentence denotes The structural analyses explain the comparatively stronger binding of P3 to N-NTD (Figure 2B) and corroborated the thermal stabilization effects (Figure 2C) and antiviral activities (Table 1) of the compounds.