In silico analysis of binding interaction of conantokins with NMDA receptors for potential therapeutic use in Alzheimer’s disease

Table 3 Docking results of conantokin ligands in complex with NMDA receptor in rats

Conantokin	Hydrogen bonds				Hydrophobic bonds
Conantokin	Receptor residues	Ligand residues	Distance (Å)	Atoms	Receptor residues	Ligand residues
Conantokin G	Gln110	Arg13	2.64	OE1-NE	Ile111 Phe114	Ile12 Gln9
Conantokin L	Gln110	Pro46	1.52	NE2-O	Ile111 Phe114 Pro177 Glu236	Pro12 Ala30 Asp77 Val42
Conantokin E	Gln110 Ile111	Ile11 Cys83	2.94 1.90	OE1-N N-O	Phe114 Pro177 Glu236	Lys61 Ser28 Leu64
Conantokin Pr1	–	–	–	–	Glu236 Phe114 Pro177 Gln110	Ile15 His16 Asp3 Lys18
Conantokin Pr2	Gln110	Lys15	2.88	OE1-NZ	Glu236 Pro177 Phe114	Glu14 Gly1 Ala6
Conantokin Pr3	Gln110	Lys7	2.96	OE1-NZ	Ile111 Phe114 Pro177	Trp8 Glu2 Glu4
Conantokin T	Glu236	Arg13	2.69, 2.71	OE2-NE, OE2-NH2	Ile111	Glu16
Conantokin R	Gln110 Ile111	Lys73 Lys87	2.13 3.35	OE1-N O-NZ	Phe114 Pro177 Glu236	Glu95 Lys99 Asn62
Conantokin R1A	Gln110 Glu236	Leu7, Leu9, Thr5 Thr65	2.22 2.15, 2.80 1.79 3.14	OE1-N N-O, NE2-O NE2-O OE1-N	Ile111 Phe114 Pro177	Ile19 Arg63 Thr56
Conantokin R1B	–	–	–	–	Gln110 Ile111 Pro177 Glu236	Pro12 Ala77 Asp63 Thr76
Conantokin R1C	Gln110 Glu236	Val14 Ser52	2.47 2.54	OE1-N OE2-OG	Ile111 Phe114 Pro177	Gln65 His17 Leu49
Conantokin Br	Gln110	Ala94	1.93	NE2-O	Ile111 Pro177 Glu236	Asn59 Ile82 Asp77
Conantokin P	Glu236 Ile111	Leu42, Ala41 Gln89	1.27, 2.71 3.07	OE1-N, OE1-N N-O	Gln110 Phe114 Pro177	Thr30 Leu3 Ser21

ISSN: 1678-9199