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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