Thu. Feb 22nd, 2024

n the case of OBP1 linalool (-6.2 kcal/mol), citronellal Cys35, Phe120 Met89, Met91 Nil and Phe123 (-helix 6) (Figure Leu73, Ala88, Met89, Lys93 Cys35 (-6.1 kcal/mol), -phellandrene, and myrcene (-5.eight kcal/mol) Met91, Leu76 (-helix 4), Leu73, PHE123 Ala52 Ala88, Met89, Lys93(-helix 5), Trp114 (-helix 5)Phe120, 13) even though OBP4 favorably inCys35, (Figure Ala88, Met91, Leu73, Leu76, Ala88, Met89, Lys93 Nil teracted with -pinene, linalool, verbenone, and -pinene by means of ALA52 (-helix 3) at Leu124 Phe123 a binding power of -6.2 kcal/mol (Figure 14). Leu73, Leu76,Ala88, Trp114 Phe120 Ala88, Met91 Nil(b)Figure 11. 3D interactions showing the chosen ligands: (a) citronellal, and (b) myrcene using the most Histamine Receptor Accession interaction at the Figure 11. 3D interactions displaying the selected ligands: (a) citronellal, and (b) myrcene using the most interaction in the activesites of your OBP 7. active web sites on the OBP 7.Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER Evaluation Insects 2021, 12, x FOR PEER REVIEW18 of 26 19 of 27 19 of(a) (a)(b) (b)(c) (c)Figure 12. 3D interactions showing the chosen ligands: (a) linalool, (b) citronellal, and (c)(c) myrcene with the most interacinteractions showing the chosen ligands: (a) linalool, (b) citronellal, and myrcene with the most interaction Figure 12. 3D interactions displaying the selected ligands: (a) linalool, (b) citronellal, and (c) myrcene using the most interaction atactive web pages web sites ofOBP.OBP. the active on the the at the tion in the active web-sites from the OBP.(a) (a)(b) (b)(c) (c)(d) (d)Figure 13. 3D interactions displaying the selected ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactions displaying the chosen ligands: (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene Figure 13. 3D interactionsat the active sites in the OBP1. (a) linalool, (b) citronellal, (c) -phellandrene, and (d) myrcene with all the most interaction showing the chosen ligands: with the most interaction in the active web sites of your OBP1. with the most interaction in the active sites of the OBP1.Insects 2021, 12, 1061 Insects 2021, 12, x FOR PEER REVIEW19 of 26 20 of(a)(b)(d) (c)Figure 14. 3D interactions showing the selected ligands: (a) -pinene, (b) linalool, (c) verbenone, and (d)(d) -pinene with Figure 14. 3D interactions displaying the chosen ligands: (a) -pinene, (b) linalool, (c) verbenone, and -pinene CCR1 list together with the by far the most interaction in the active web sites on the OBP4. most interaction in the active websites in the OBP4.Ligands -pinene linalool cis-sabinene hydrate citronellal verbenone bornyl acetate -phellandrene -terpinene sabinene -pinene myrcene p-cymeneInterestingly, all main ligand interactions together with the OBP, OBP1, OBP4, and OBP7 involve related residues (Table 7) but differ inside the variety of interactions in addition to distance (Figures 114). TheInteracting Amino Acids within the Active interaction with Ala88 and Met91 observed OBP inalool/citronellal Pockets entails the 3,7-dimethyl groups of together with 7 -alkyl with the 6-enal interaction on Met OBP 1 OBP a OBP OBP 4 89 at four.79 and on Phe 123 at two.01 accordingly. OBP-Myrcene complex was formed at Leu76, Trp114, Phe123 Phe120, Leu124 Ala88, Met89 Ala52 the active cavity around Met91 (four.09 , Phe123 (four.02 , and Ala88 (4.22 (Figure 12). Leu73,OBP 7 inhibitions had been asTrp114 of your following interactions: citronellal: (alkyl, 5.11 Leu76, Ala88, Met89, Lys93, a result Cys35, Phe120 Ala88, Met91, Met 89 Ala52 Phe120 Phe123 Nil Leu17),Leu73, Ala