Table 7.
Properties of steric interaction between top three docking poses of DKC derivative and tamoxifen with PDB ID: 3ERT
| Molecule ID | Interacting amino acid | Interaction distance in Å | Strength | Interacting ligand atom |
|---|---|---|---|---|
| DKC-1 | Met 343 | 2.47 | 5.00 | C(23) |
| Glu 419 | 3.19 | 0.68 | C(23) | |
| Gly 521 | 3.02 | 1.69 | O(24) | |
| 2.99 | 1.86 | C(20) | ||
| Gly 420 | 3.30 | 0.02 | C(23) | |
| Thr 347 | 3.14 | 0.96 | O(6) | |
| Leu 346 | 3.06 | 1.46 | C(4) | |
| Phe 404 | 3.29 | 0.06 | C(14) | |
| Glu 353 | 3.24 | 0.39 | O(13) | |
| Ala 350 | 3.17 | 0.81 | C(4) | |
| Leu 387 | 3.00 | 1.79 | C(11) | |
| Leu 349 | 3.03 | 1.65 | C(14) | |
| DKC-10 | Gly 344 | 3.03 | 1.65 | O(22) |
| 2.53 | 4.66 | O(21) | ||
| 3.22 | 0.48 | C(27) | ||
| Ser 341 | 3.25 | 0.27 | C(27) | |
| Met 528 | 3.28 | 0.14 | O(4) | |
| 3.13 | 1.04 | O(4) | ||
| Cys 530 | 3.19 | 0.67 | C(13) | |
| 3.03 | 1.64 | C(13) | ||
| 2.95 | 2.10 | C(13) | ||
| Leu 536 | 3.12 | 1.11 | N(35) | |
| Lys 529 | 3.14 | 0.36 | C(29) | |
| Glu 380 | 3.24 | 0.35 | N(34) | |
| Ser 527 | 3.16 | 0.84 | C(57) | |
| Tyr 526 | 3.24 | 0.39 | C(58) | |
| 3.25 | 0.29 | C(49) | ||
| 2.63 | 4.09 | C(49) | ||
| DKC-20 | Leu 349 | 3.23 | 0.41 | O(24) |
| Ala 350 | 2.78 | 3.18 | C(12) | |
| Leu 346 | 2.55 | 4.52 | C(12) | |
| Met 388 | 3.27 | 0.18 | C(22) | |
| Met 421 | 2.63 | 4.06 | C(23) | |
| Met 343 | 3.30 | 0.03 | C(15) | |
| His 524 | 3.16 | 0.86 | C(17) | |
| Trp 383 | 2.89 | 2.48 | O(42) | |
| DKC-21 | Asp 351 | 2.87 | 2.59 | O(6) |
| Gly 420 | 3.22 | 0.46 | C(32) | |
| Leu 525 | 3.17 | 0.78 | C(34) | |
| 3.30 | 0.02 | O(20) | ||
| Met 421 | 3.11 | 1.17 | C(31) | |
| Met 343 | 3.10 | 1.21 | C(29) | |
| Ala 350 | 3.26 | 0.25 | C(2) | |
| Tamoxifen | Met 421 | 3.25 | 0.32 | C(23) |
| Phe 404 | 3.30 | 0.01 | C(16) | |
| Asp 351 | 2.82 | 2.91 | C(3) | |
| 3.30 | 0.01 | N(2) |