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Table 12 Predicted binding interaction profile of newly designed molecules with PdxK receptor

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

ID Hydrogen bond Interactions Electrostatic and hydrophobic interactions
Amino acid Type Distance (Å)
N1 TYR-129 Conventional 2.93 TYR-85, VAL-19, VAL-121
THR-229 Conventional 2.55
GLU-154 Conventional 2.38, 2.73
GLY-228 Conventional 2.39
GLY-230 Conventional 2.07
ASP-231 Carbon-hydrogen 3.47
N2 ASN-151 Conventional 2.28 VAL-121, ASP-124, LYS-187
GLY-228 Conventional 2.40
THR-229 Conventional 2.17
LYS-187 Conventional 2.31
THR-227 Carbon-hydrogen 2.59
THR-229 Carbon-hydrogen 3.28
LYS-187 Carbon-hydrogen 3.79
N3 GLY-228 Conventional 2.28 VAL-121, ASP-124, VAL-19, TYR-85
SER-12 Conventional 2.09
THR-229 Conventional 2.49
ASP-231 Carbon-hydrogen 3.72
THR-227 Carbon-hydrogen 2.88
N4 ASP-124 Conventional 2.75 TYR-129, LEU-257, VAL-121, ASP-124, LYS-187
GLY-228 Conventional 2.55
LYS-187 Conventional 2.06
THR-229 Conventional 2.27, 2.30, 2.41
THR-229 Carbon-hydrogen 3.39
N5 ASN-151 Conventional 2.40 VAL-121, ASP-124, LYS-187, MET-254, LEU-257, ILE-261, PHE-233
GLY-228 Conventional 2.53
LYS-187 Conventional 2.12
THR-229 Conventional 2.28, 2.41
THR-229 Carbon-hydrogen 3.39
N6 ASN-151 Conventional 2.39 VAL-121, LYS-187, ASP-124
ASP-124 Conventional 2.83
GLN-258 Conventional 2.69
GLY-228 Conventional 2.57
LYS-187 Conventional 2.06
THR-229 Conventional 2.22, 2.38
THR-229 Carbon-hydrogen 3.32
N7 ASN-151 Conventional 2.32 LEU-198 (π-alkyl), ASP-124 (π-anion)
GLN-258 Conventional 1.98
GLY-228 Conventional 2.40
LYS-187 Conventional 2.11
THR-229 Conventional 2.38, 2.40
N8 VAL-121, THR-85, TYR-129, ASP-231, VAL-19, LEU-43
N9 GLY-228 Conventional 2.22 VAL-121, ASP-231, VAL-19, TYR-85
SER-47 Conventional 2.09, 2.32
HIS-46 Carbon-hydrogen 2.86
THR-227 Carbon-hydrogen 2.83
SER-47 Carbon-hydrogen 2.84
N10 LYS-187 Conventional 2.06 ASP-124, VAL-121
SER-188 Conventional 2.68
THR-229 Conventional 2.39
ASN-151 Carbon-hydrogen 3.23
GLY-230 Carbon-hydrogen 2.75
N11 LYS-187 Conventional 2.05 ASP-124, VAL-121, LYS-187
THR-229 Conventional 2.40
ASN-151 Carbon-hydrogen 3.17
GLY-230 Carbon-hydrogen 2.68
THR-229 Carbon-hydrogen 2.35
N12 LYS-187 Conventional 2.06 VAL-121 (alkyl), ASP-124 (π-anion), LYS-187 (fluorine), LYS-187 (alkyl), LYS-187 (π-cation)
SER-188 Conventional 2.64
THR-229 Conventional 2.46
ASN-151 Pi-donor H-bond 3.19
GLY-230 Carbon-hydrogen 2.71
LYS-187 Carbon-hydrogen 3.04
THR-229 Carbon-hydrogen 2.38
  1. ASN asparagine, ASP aspartic acid, GLN glutamine, GLU glutamic acid, GLY glycine, HIS histidine, ILE isoleucine, LEU leucine, LYS lysine, MET methionine, PHE phenylalanine, SER serine, THR threonine, TYR tyrosine, VAL valine