Table 2 Molecular interactions predicted by docking short β-D-Glucan structures on dimeric mouse Dectin-1
Protein | Dectin-1 (Dimeric) of Mus musculus (2BPE from RCSB PDB) | |||||
|---|---|---|---|---|---|---|
Small molecule |
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|
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β-D-Glc-(1 → 3)-[β-D-Glc-(1 → 6)]-β-D-Glc-(1 → 3)-β-D-Glc | β-D-Glc-(1 → 3)-β-D-Glc-(1 → 3)-β-D-Glc-(1 → 3)-β-D-Glc | β-D-Glc-(1 → 4)-β-D-Glc-(1 → 4)-β-D-Glc | ||||
Details | RMSD | 91.03 | RMSD | 93.40 | RMSD | 43.81 |
Binding energy | -9.11 kcal/Mol | Binding energy | -9.16 kcal/Mol | Binding energy | -3.92 kcal/Mol | |
Inhibition constant (Ki) | 211.70 nM | Inhibition constant (Ki) | 192.34 nM | Inhibition constant (Ki) | 1.34 mM | |
H-bonds formed | 6 | 7 | 11 | |||
Interacting amino acids of Dectin-1 | Asn122(A), Phe133(A), Phe135(A), His173(A), Ile175(A) & Asn176(A) | Asn122(B), Trp123(B), Leu132(B), Ser134(B), Ser136(B), His146(B) & His173(B) | Gly151(A), Ala152(A), His153(A), Leu154(A), Glu194(A), Glu243(A), Ser148(B), Glu194(B) & Asp195(B) | |||
(Where A and B are the monomeric subunits of dimeric Dectin-1) | ||||||
