Table 6.
Properties of H-bond interaction between top three docking poses of DKC derivative and tamoxifen with PDB ID: 3ERT
| Molecule ID | Interacting amino acid | Interacting protein atom | Interaction energy (Kcal/mol Å) | Interaction distance in Å | Interacting ligand atom | H-bond donor |
|---|---|---|---|---|---|---|
| DKC-1 | His 524 | ND1 | −1.06361 | 2.60078 | O(22) | Target His 524 |
| Gly 521 | O | −0.177186 | 3.43158 | O(24) | Ligand | |
| Gly 420 | O | −2.5 | 2.73288 | O(24) | Ligand | |
| Thr 347 | OG1 | −0.541066 | 3.49179 | O(6) | Target Thr 347 | |
| Leu 387 | O | −2.5 | 2.67695 | O(15) | Ligand | |
| Arg 394 | NH2 | −0.531065 | 3.4439 | O(15) | Target Arg 394 | |
| NH2 | −0.606492 | 3.30652 | O(13) | Target Arg 394 | ||
| DKC-10 | Ser 341 | OG | −2.50 | 3.06037 | O(21) | Ligand |
| Cys 530 | SG | −2.5 | 3.05687 | O(4) | Target Cys 530 | |
| Leu 536 | N | −1.22659 | 3.34801 | N(35) | Target Leu 536 | |
| Tyr 526 | OH | −0.26233 | 3.41327 | N(48) | Ligand | |
| N | −0.833286 | 2.74917 | N(61) | Ligand | ||
| DKC-20 | Leu 346 | O | −1.09214 | 3.38157 | O(24) | Ligand |
| Glu 353 | OE2 | −2.50 | 2.7854 | O(24) | Ligand | |
| Thr 347 | OE2 | −2.0007 | 3.19986 | O(6) | Target Thr 347 | |
| DKC-21 | His 524 | ND1 | −0.991925 | 3.30934 | O(33) | Target His 524 |
| Cys 530 | SG | −1.85514 | 3.22897 | O(22) | Target Cys 530 | |
| N | −0.420038 | 3.09516 | O(22) | Target Cys 530 | ||
| Met 528 | O | −2.5 | 3.0453 | O(22) | Ligand | |
| Tamoxifen | Thr 347 | OG1 | −2.5 | 2.98053 | O(6) | Target Thr 347 |