Table 6.
Intermolecular interactions observed between docked compounds K1 and K2 and drug targets. Bond distances are given in parentheses.
| Targets | Actinomycin X2 (K1) | Actinomycin D (K2) | ||
|---|---|---|---|---|
| Residues involved in H-bonding | Residues involved in hydrophobic interactions | Residues involved in H-bonding | Residues involved in hydrophobic interactions | |
| DNA | A:DT2 (3.02) | A:DG3 (4.23) | B:DG15 (2.52) | A:DG3 (4.31) |
| A:DG3 (2.52) | B:DG15 (3.61) | B:DC16 (2.46) | B:DG15 (3.63) | |
| A:DG3 (2.44) | B:DC16 (4.56) | A:DG3 (2.51) | B:DC16 (4.49) | |
| A:DC4 (2.77) | A:DG3 (3.58) | A:DG3 (2.51) | A:DG3 (3.58) | |
| A:DT5 (2.58) | A:DC4 (5.52) | B:DG15 (1.81) | A:DC4 (5.57) | |
| B:DG15 (1.96) | B:DG15 (3.66) | B:DT14 (2.92) | B:DG15 (3.59) | |
| B:DG15 (2.58) | A:DG3 (4.20) | B:DG15 (2.39) | A:DG3 (4.14) | |
| B:DC16 (2.47) | A:DC4 (4.09) | A: DC4 (4.06) | ||
| B: DA17 (2.92) | B: DG15 (5.11) | B: DG15 (4.99) | ||
| A: DG3 (5.59) | A: DG3 (5.69) | |||
| A: DG3 (4.27) | A: DG3 (4.29) | |||
| A: DG3 (3.86) | A: DG3 (3.78) | |||
| B: DG15 (3.82) | B: DG15 (4.80) | |||
| B: DG15 (4.91) | B: DG15 (4.35) | |||
| A: DG3 (4.31) | A: DG3 (5.27) | |||
| A: DG3 (5.12) | A: DG3 (4.09) | |||
| A: DC4 (3.85) | A: DC4 (3.85) | |||
| B: DG15 (3.95) | B: DG15 (3.95) | |||
| B: DG15 (4.21) | B: DG15 (4.24) | |||
| B: DG15 (5.33) | B: DG15 (5.28) | |||
| DNA gyrase | Asp57 (3.00) | Arg84 (4.10) | Asp57 (2.47) | Glu58 (5.53) |
| Asp57 (2.22) | Glu58 (4.39) | Gln91 (2.85) | Arg84 (4.14) | |
| Ala61 (3.92) | Glu58 (4.27) | |||
| Ala61 (3.71) | Ala61 (3.89) | |||
| Ile86 (4.38) | Ala61 (3.64) | |||
| Val101 (5.08) | Ile86 (4.58) | |||
| Pro87 (4.77) | Ile86 (4.47) | |||
| Ile102 (5.46) | Val101 (5.29) | |||
| Ile102 (4.47) | Pro87 (4.73) | |||
| Ile86 (5.42) | ||||
| Ile102 (5.42) | ||||
| Ile102 (4.40) | ||||
| Dihydropteroate synthase | Gln38 (2.44) | Pro152 (3.97) | Gln38 (2.41) | Pro152 (4.22) |
| Arg236 (2.25) | Pro152 (4.18) | Arg236 (2.24) | Pro152 (4.40) | |
| Lys237 (2.85) | Lys237 (4.76) | Lys237 (2.22) | Lys237 (4.74) | |
| Arg282 (2.71) | Arg236 (5.29) | Arg282 (2.64) | Arg236 (5.23) | |
| Arg282 (2.75) | Arg236 (4.69) | Arg282 (2.77) | Arg236 (4.82) | |
| Gln38 (2.14) | Phe154 (4.93) | Gln38 (2.17) | Phe154 (4.93) | |
| Dihydrofolate Reductase | Leu29 (2.54) | Leu29 (4.76) | Leu21 (2.25) | Lys53 (3.95) |
| Leu55 (5.16) | Lys33 (2.08) | Lys53 (4.47) | ||
| Lys30 (4.24) | Arg58 (2.81) | Pro56 (4.88) | ||
| His24 (4.93) | His24 (2.54) | Lys33 (4.78) | ||
| His24 (4.27) | Ile51 (2.39) | Pro56 (4.06) | ||
| Lys53 (4.85) | ||||
| Lys53 (4.81) | ||||
| His24 (5.12) | ||||
| Glucosamine-fructose-6-phosphate aminotransferase | Thr352 (2.55) | Val399 (5.13) | Thr352 (2.75) | Val399 (5.24) |
| Val605 (2.54) | Ile326 (5.49) | Val605 (2.30) | Cys300 (5.26) | |
| Cys300 (5.17) | Val605 (4.29) | |||
| Val605 (4.38) | Leu601 (4.27) | |||
| Leu601 (4.19) | Tyr304 (5.34) | |||
| Tyr304 (5.34) | ||||
| Isoleucyl-tRNA synthetase | Arg391 (2.56) | Asp553 (4.49) | Gln554 (2.30) | His54 (3.95) |
| His581 (3.07) | Asp553 (4.38) | Met592 (2.71) | His54 (4.43) | |
| Asn50 (3.19) | His54 (4.68) | Ser593 (2.05) | His54 (5.82) | |
| Leu52 (3.29) | Leu195 (4.75) | Asp553 (2.72) | Lys591 (4.31) | |
| Gly551 (2.77) | Leu583 (5.00) | Val599 (3.74) | ||
| Ser593 (3.09) | Ile584 (3.88) | Pro90 (4.58) | ||
| Leu583 (5.48) | Val599 (5.28) | |||
| His581 (4.49) | His581 (4.87) | |||
| Tyrosyl-tRNA synthetase | - | Lys84 (5.08) | Thr42 (2.98) | Glu86 (4.64) |
| Leu223 (4.29) | Lys231 (3.05) | Lys84 (5.10) | ||
| Lys231 (5.42) | Leu223 (5.06) | |||
| Lys231 (4.63) | ||||
| Ala239 (4.35) | ||||
| Lys84 (5.07) | ||||
| Penicillin-binding protein 1a | Ser470 (2.28) | Tyr707 (4.98) | Ser470 (2.31) | Asp471 (5.48) |
| Arg488 (2.56) | Arg473 (2.71) | Arg705 (4.14) | ||
| Tyr707 (2.83) | Arg488 (2.45) | Tyr707 (4.98) | ||
| UDP-N-acetylmuramoyl-L-alanine:D-glutamate (MurD) ligase | Gly73 (2.89) | Arg37 (4.85) | Gly73 (2.83) | Arg37 (4.92) |
| Asp185 (2.63) | Lys348 (4.27) | Asp185 (2.77) | Lys348 (4.31) | |
| Asn138 (2.82) | Leu416 (5.23) | Asn138 (2.81) | Leu416 (5.29) | |
| Gly73 (3.04) | Leu416 (5.32) | Gly73 (3.05) | Leu416 (5.49) | |
| Arg186 (2.73) | Pro72 (4.91) | Arg186 (2.72) | Leu416 (5.09) | |
| Arg37 (4.12) | Arg37 (4.10) | |||
| Arg37 (5.26) | Arg37 (5.27) | |||
| Leu416 (5.00) | Leu416 (4.97) | |||
| Phe422 (5.47) | ||||