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
	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)

Abbreviations: RCSB Research Collaboratory for Structural Bioinformatics, PDB Protein Data Bank, Glc Glucan, RMSD Root Mean Square Deviation