We investigate unexpectedly {short|brief|quick} non-covalent distances ( 1,000 structures. {Although|Even though|Though|Despite the fact that|While} our non-covalent distance criterion excludes {standard|regular|normal|common|typical} hydrogen bonds {known|recognized|identified} {to be|to become} {essential|important|crucial|vital|necessary|critical} in protein stability, we observe {over|more than} 82,000 close contacts {in the|within the|inside the} curated protein structures. {Analysis|Evaluation} {of the|from the|in the|on the|with the|of your} frequency of amino acids participating in these interactions demonstrates some {expected|anticipated} trends (i.e., enrichment of charged Lys, Arg, Asp, and Glu) {but also|but additionally|but in addition} reveals unexpected enhancement of Tyr in such interactions. {Nearly|Almost|Practically} all amino acids are observed to {form|type|kind} {at least|a minimum of|at the very least|at the least|no less than} {one|1|a single|one particular} close {contact|get in touch with|make contact with|speak to} with all other amino acids, and most interactions are preserved {in the|within the|inside the} {much|a lot|significantly|considerably|substantially|a great deal} {smaller|smaller sized} ultra high-resolution subset. We quantum-mechanically characterize the interaction energetics of a subset of > {6|six},000 close contacts with symmetry adapted perturbation theory to {enable|allow} decomposition of interactions. We observe the majority of close contacts {to be|to become} favorable. The shortest favorable non-covalent distances are {under|below|beneath} {2|two}.{2|two} Å and {are very|are extremely} repulsive when characterized with classical force fields. This {analysis|evaluation} reveals stabilization by a {combination|mixture} of electrostatic and charge transfer effects {between|in between|among|amongst|involving} hydrophobic (i.e., Val, Ile, Leu) amino acids and charged Asp or Glu. We also observe a {unique|distinctive|special|exclusive|exceptional|one of a kind} hydrogen bonding configuration {between|in between|among|amongst|involving} Tyr and Asn/Gln involving {both|each} residues acting simultaneously as hydrogen bond donors and acceptors. This {work|function|perform|operate} confirms the {importance|significance|value} of first-principles simulation in explaining unexpected geometries in protein crystal structures. 4-(Tert-butyl)picolinic acid manufacturer Price of Morpholin-2-one PMID:35126464
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