Table 2.
A Table showing 10 of the selected ligands. The binding energies of the ligands are shown in kcal/mol. The residues within the active site of the ICL protein that are interacting with the ligands via hydrogen bonding and hydrophobic interactions are shown.
| Predicted Ligands | Binding Energy/(Kcal/mol) | Hydrogen Bond Interacting Residues | Hydrophobic Bond Interacting Residues |
|---|---|---|---|
| ZINC95486006 | −9.5 | Asn75, Ser357, Glu380, Ala390 | Met76, Gln79, Ala353, Leu354, Met358, Leu361, Ala362, Tyr365, Tyr373, Leu376, His393, Glu396 |
| ZINC95486007 | −8.7 | Glu380, Asn75, Ala390 | Met76, Gln79, Leu354, Ser357, Met358, Leu361, Ala362, Tyr365, Tyr373, Leu376, His393, Glu396 |
| ZINC38143792 | −8.6 | Glu380, Arg379, Ser357 | Gln79, Ala382, Ala383, Arg386, Tyr388, Ala390 |
| ZINC95485880 | −8.6 | Glu380, Arg386, His393 | Asn75, Met76, Gln79, Ala383, Tyr388 |
| ZINC95486305 | −8.8 | Gln79, Arg379 | Asn75, Glu396, His393, Ala390, Glu380, Tyr388, Arg386, Ala382, Ala383 |
| ZINC95486303 | −8.7 | Asn319, Lys321 | Asn67, Leu69, Gln79, Gln80, Ala83, Leu85, Pro316, Trp320, Ile329, Ile346, Ala349, Ala353, Tyr388 |
| ZINC95485905 | −8.5 | Glu380, His393 | Asn75, Gln79, Leu376, Arg379, Ala383, Tyr388, Ala390 |
| ZINC95486183 | −10.0 | Glu380 | Leu69, Met76, Asn75, Gln79, Pro316, Trp320, Ile346, Ala349, Ala353, Leu376, Trp388, Ala390, His393, Glu396, Val397 |
| ZINC95486184 | −9.6 | Ala349 | Leu69, Asn75, Met76, Gln79, Pro316, Trp320, Ile346, Gly350, His352, Ala353, Leu354, Ser357, Tyr388 |
| ZINC95486142 | −9.4 | Pro316 | Ser315, Ser317, Asn319, Trp320, Lys321, Ile346, Ala349, His352, Asn355 |