Table 2.
Summary of binding energy and residues that interacted with ligands docked to p300 HAT.
| PDB ID | Ligand | XP Gscore(kcal/mol) | Hydrogen bonds | Hydrophobic interactions | Pi-Pi | Pi-cation |
|---|---|---|---|---|---|---|
| 4PZR | Acetyl coA | −11.17 | Asp1399, Ser1400, Arg1410, Thr1411, Cys1438, Lys1456, Ile1457, Arg1462, Trp1466 | Ile1395, Tyr1397, Leu1398,Tyr1414, Trp1436, Ala1437, Cys1438, Pro1439, Pro1440, Tyr1446, Pro1458, Leu1463, Phe1467 | Arg1462 | |
| carnosol | −9.19 | Ser1400, Gln1455, Lys1456 | Leu1398, Tyr1414, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Tyr1466 | |||
| C646 | −5.35 | His1451, Gln1455, Trp1466 | Leu1398, Tyr1414, Pro1440, Tyr1446, Pro1452, Ile1457, Pro1458, Leu1463 | |||
| CPTH2 | −6.14 | Leu1398,Tyr1414, Ile1435, Trp1436, Ala1437, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Trp1466, Phe1467 | ||||
| 4PZS | Acetyl coA | −11.88 | Ser1400, Lys1407, Arg1410, Thr1411,Cys1438, Lys1456, Arg1462, Trp1466 | Tyr1394, Ile1395, Tyr1397, Leu1398, Tyr1414, Ile1435, Trp1436, Ala1437, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Phe1467 | Arg1462 | |
| carnosol | −9.04 | Ser1400, Gln1455, Lys1456 | Leu1398, Tyr1414, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Tyr1466 | |||
| C646 | −6.62 | Arg1410, Lys1456, Arg1462 | Leu1398, Tyr1414, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Tyr1466, Phe1467 | Arg1410 | ||
| CPTH2 | −6.86 | Leu1398,Tyr1414, Ile1435, Trp1436, Ala1437, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Trp1466, Phe1467 | ||||
| 4PZT | Acetyl coA | −10.95 | Leu1398, Ser1400, Lys1407, Arg1410, Thr1411, Ile1457, Arg1462, Trp1466 | Ile1395, Tyr1397, Tyr1414, Ile1435, Trp1436, Ala1437, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Phe1467 | Arg1462 | |
| carnosol | −8.05 | Ser1400, Gln1455, Lys1456 | Leu1398, Tyr1414, Cys1438, Pro1439, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Tyr1466 | |||
| C646 | −8.74 | Arg1410, Thr1411,Trp1436, Trp1466 | Ile1395, Tyr1397, Leu1398, Ile1435, Ala1437, Cys1438, Pro1440, Tyr1446, Ile1457, Pro1458, Leu1463, Phe1467 | Tyr1414, Trp1466 | Tyr1394 | |
| CPTH2 | −6.72 | Cys1438 | Ile1395, Tyr1397, Leu1398,Tyr1414, Ile1435, Trp1436, Ala1437, Pro1439, Pro1440, Tyr1446, Pro1458, Leu1463, Trp1466, Phe1467 | Trp1466 |