Dissociation constants of complexes of ConA and the CRD4 domain of the mannose receptor CD206 with carbohydrate ligands

Number	Ligand name, code of PDB complex with ConA, and corresponding Fig. number	Kd (ConA–ligand), µM			Kd (CD206 CRD4–ligand), µM
		molecular dynamics	literature data	neural network	molecular dynamics	literature data	neural network
1	α-mannopyranose [5CNA]; Fig. 5 and Fig. S5 in the Supplement	1450	1100	360	3450	–	3700
2	Me-mannopyranoside [5CNA]; Figs. 5, 7, and Figs. S3, S5 in the Supplement	600	160	190	2900	2400	2360
3	Me-α(1→2)-dimannopyranoside [1BXH]; Fig. 4	30	7	60	1700	–	20
4	α (1→2)-dimannopyranoside [1BXH]; Fig. S4 in the Supplement	43	24	190	2290	1280	1700
5	Me-α(1→3)-dimannopyranoside [1QDO/C]; Fig. 4	14	30	56	1800	–	2860
6	α (1→3)-dimannopyranoside; Fig. S4 in the Supplement	16	71	78	1600	2290	1800
7	α (1→6)-dimannopyranoside; Figs. S4, S7 in the Supplement	35	75	145	2400	1010	1600
8	Me-α(1→6)-dimannopyranoside; Fig. 4, Fig. S2 in the Supplement	27	120	80	1500	–	1500
9	Me-3,6-di-O-(mannopyranosyl)-α-mannopyranoside [1ONA]	6	2	70	1080	–	2860
10	3,6-di-O-(mannopyranosyl)-α-mannopyranose; Fig. 2	16	3	40	780	–	650
11	3,6-di-O-(β(1→2)-N-acetylglucosamino-mannopyranosyl)-α-mannopyranose [1TEI]; Fig. S6 in the Supplement	2	0,7	30	480	–	1000
12	Me-α-glucopyranoside [1GIC]; Fig. S2 in the Supplement	590	560	200	>6000*	>6000*	>6000*
13	Me-α-galactopyranoside [1GIC]; Fig. 3, Fig. S2 in the Supplement	70	500	370	>6000*	>6000*	>6000*
14	Me-GlcNAc	11	1350	150	2400	5300	4200
15	Fuc-α(1→3)-GlcNAc	3	–	170	2300	–	1400

Note. The values are calculated using computer simulation, in comparison with the literature data of isothermal calorimetry [21] and Landsteiner’s inhibition [26], as well as with data calculated from the shifts in NMR spectra [52, 53] and competitive binding [13]. T = 300 K. pH = 7. Concentration of NaCl is 1 M.

* Nonspecific interaction.