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Table 4 Important interactions between the active residues of ASMT and Ligands within 5 Å

From: Molecular docking studies for the identification of novel melatoninergic inhibitors for acetylserotonin-O-methyltransferase using different docking routines

Compound Hydrogen bonding Ionic interactions Hydrophobic interactions
ASMTB22 (AutoDock/Vina) Arg280:HH11…O 3.67 Å Arg280:NH1…O 3.78 Å Leu160:CD2…C 3.69 Å
Arg280:HH12…O 3.29 Å Tyr327:CE1…C 3.40 Å
Arg280:HH12…O 3.85 Å Tyr108:CZ…C 3.97 Å
Ser104:HG…N 3.83 Å Tyr108:CE2…C 3.64 Å
Thr100:HG1…O 2.23 Å Tyr108:CE2…C 3.77 Å
Thr100:HG1…O 3.58 Å Tyr108:CE2…C 3.87 Å
Tyr108:HH…N 3.56 Å Tyr108:CD2…C 3.92 Å
Tyr327: HH…O 3.84 Å Tyr108:CD2…C 3.97 Å
Leu326:CD2…C 3.49 Å
Leu326:CB…C 3.65 Å
Leu326:CB…C 3.78 Å
Leu326:CG…C 3.98 Å
Leu326:CD2…C 3.49 Å
Leu326:C…C 3.89 Å
Trp117:CD1…C 3.90 Å
Trp117:CE2…C 3.58 Å
Trp117:CZ2…C 3.96 Å
Trp117:CD2…C 3.62 Å
Trp117:CD2…C 3.94 Å
Trp117:CG…C 3.72 Å
Trp117:CD2…C 3.73 Å
Phe26:CZ…C 3.42 Å
Phe:26:CE2…C 3.81 Å
GOLD Arg280:HH12…O 2.30 Å Arg280:NH1…O 2.91 Å Tyr108: CE1…C 3.45 Å
Arg280:HH11…O 2.89 Å Tyr108: CE1…C 3.96 Å
Arg280:HH11…O 3.91 Å Tyr108:CE1…C 3.92 Å
Asn330:H…N 3.95Å Tyr108: CZ…C 3.43 Å
Ala159:O…H 2.67Å Tyr108: CD2…C 3.86 Å
Tyr327:HH…O 3.88 Å Tyr108:CD2…C 3.78 Å
Tyr108:HH…N 3.90 Å Tyr108:CE2…C 3.77 Å
Tyr108:HH…N 3.48 Å Tyr108:CZ…C 3.91 Å
Tyr108:OH…H 3.71 Å Tyr108:CZ…C 3.79 Å
Ala159:O…H 2.67Å Tyr108:CD2…C 3.87 Å
Tyr108:HH…N 2.80 Å Tyr327:CD1…C 3.76 Å
Trp117:HE1…O 3.89 Å Tyr327:CD1…C 3.74 Å
Tyr327:CD1…C 3.58 Å
Tyr327:CB…C 3.82 Å
Tyr366:CE2…C 3.86 Å
Tyr366:CE2…C 3.89 Å
Trp117:CG…C 3.57 Å
Trp117:CE2…C 3.98 Å
Trp117:CZ2…C 3.51 Å
Trp117:CH2…C 3.48 Å
Trp117:CB2…C 3.98 Å
Asn330:CB…C 3.53 Å
Leu326:C…C 3.55 Å
Leu326:CB…C 3.99 Å
FlexX Arg210:H…O 2.22Å Arg210:N…O 3.17Å Thr195:CB…C 3.07 Å
Arg210:H…N 3.32Å Arg210:NH1…O 3.34 Å Thr195:CG2…C 3.54 Å
Arg210:HH11…N 3.29 Å Lys223:NZ…O 2.68 Å Lys223:CE…C 3.39 Å
Arg210:HH12…O 2.69 Å Glu224:OE2…N 2.96 Å Lys223:CE…C 3.99 Å
Arg210:HH11…O 3.26 Å Glu224:OE1…N 3.32 Å Leu228:CD2…C 3.14 Å
Lys223:HZ3…O 2.34 Å Leu228:CD2…C 3.51 Å
Lys223:HZ1…O 2.51 Å Leu228:CD1…C 3.95 Å
Lys223:HZ2…O 3.73 Å Arg169:CG…C 3.55 Å
Thr207:HG1…O 1.65 Å Arg169:CB…C 3.83 Å
Thr207:HG1…O 3.41 Å His209:CD2…C 2.63 Å
Val211:O…H 1.67 Å His209:CD2…C 3.31 Å
Val211:N…H 3.85 Å His209:CD2…C 3.39 Å
Phe212:N…H 2.98Å His209:CG…C 3.50 Å
Glu224:OE2…H 1.97 Å His209:CG…C 3.84 Å
Glu224:OE1…H 2.54 Å His209:CA…C 3.35 Å
His209:CA…C 3.92 Å
S His209:CB…C 3.93 Å
Val211:CA…C 3.49 Å
Val211:CA…C 3.51 Å
Val211:C…C 3.04Å
Val211:C…C 3.61Å
Arg210:C…C 3.94 Å
Arg210:C…C 3.96 Å
Phe212:CB…C 3.65 Å
Phe212:CB…C 3.62 Å
Phe212:CD2…C 3.66 Å
Phe212:CD2…C 3.38 Å
Thr195:CG2…C 3.54 Å
Thr195:CB…C 3.07 Å
ASMT-A3 FRED Tyr108:HH…N 3.14 Å Asn330:ND2…O 3.25 Å Tyr327:CD1…C 3.88 Å
  Tyr108:HH…O 3.37 Å Lys107:NZ…O 2.84 Å Tyr327:CD1…C 3.84 Å
Asn330:HD21…O 3.75 Å Tyr327:CD1…C 3.61 Å
Asn330:HD22…O 3.33 Å Tyr327:CD1…C 3.90 Å
Lys107:HZ3…O 1.85 Å Tyr327:CE1…C 3.87 Å
Lys107:HZ2…N 3.48 Å Tyr327:CE1…C 3.80 Å
Lys107:HZ3…N 3.09 Å Tyr327:CE1…C 3.51 Å
Lys107:HZ2…O 3.21 Å Tyr327:CD1…C 3.59 Å
Lys107:HZ1…O 3.25 Å Tyr327:CE1…C 3.68 Å
Tyr327:HH…N 3.90 Å Tyr108:CZ…C 3.93 Å
Tyr108:CE2…C 3.35 Å
Tyr108:CE2…C 3.76 Å
Tyr108:CE2…C 3.90 Å
Tyr108:CD2…C 3.73 Å
Tyr108:CZ…C 3.86 Å
Trp117:CE2…C 3.69 Å
Trp117:CZ2…C 3.34 Å
Trp117:CD1…C 3.73 Å
      Trp117:CH2…C 3.45 Å