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Table 2 Docking results of conantokin ligands in complex with NMDA receptor in humans

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

Conantokin

Hydrogen bonds

Hydrophobic bonds

Receptor residues

Ligand residues

Distance (Å)

Atoms

Receptor residues

Ligand residues

Conantokin G

Glu236

Gln110

Phe114

Ile111

Pro177

Ile12

Leu5

Ser16

Gln9

Conantokin L

Gln110

Asp96

Ala93

Leu65

2.36

2.25

2.81

N-OD1

OE1-N

NE2-O

Pro177

Ile111

Glu236

Phe114

Met88

Thr24

Val85

Gly81

Conantokin E

Pro177

Glu236

Arg67

Asp18

Gly13

Gly12

3.09

2.32

2.23

3.19

O-NH1

OE2-N

N-O

OE2-N

Ile111

Phe114

Gln110

Leu41

Gln59

Lys66

Conantokin Pr1

Glu236

Gln13

3.13

OE2-NE2

Pro177

Gln110

Asp3

Ala6

Conantokin Pr2

Glu236

Lys15

3.11

OE2-NZ

Gn110

Ile111

Phe114

Glu4

Ala8

Tyr5

Conantokin Pr3

Gln110

Ile111

Phe114

Pro177

Glu2

Gly1

Glu4

Trp8

Conantokin T

Glu236

Gln110

Arg13

Gln6

2.85, 2.92

2.88

OE2-NH2

OE2-NE

OE1-NE2

Ile111

Glu16

Conantokin R1A

Glu236

Gln110

Arg54

Asp58

2.70

2.82

O-NH1

N-O

Ile111

Phe114

Pr0177

Leu13

Leu18

Glu33

Conantokin R1B

Gln110

Tyr8

3.22

N-OH

Ile111

Pro177

Glu236

Lys62

Lys71

Ala95

Conantokin R1C

Gln110

Val11

2.06

NE2-O

Glu236

Ile111

Pro177

Phe114

Asp77

Ala39

Pro12

Leu13

Conantokin R

Glu236

Phe114

Gln50

Ala98

3.33

2.01

OE2-NE2 N-O

Ile111

Pro177

Gln110

Ser52

Leu65

Met68

Conantokin Br

Gln110

Ala94

1.93

NE2-O

Pro177

Ile111

Glu236

Thr22

Ile82

Asp77

Conantokin P

Glu236

Leu65

2.33

N-OE2

Gln110

Ile111

Phe114

Pro177

Arg80

Glu45

Lys43

Val47