Table 1 Binding free energies of 4,4’-DDE, CB-153, and DHT with AR/LBD
Binding mode | ΔE elec | ΔE vdW | ΔG PB | ΔG SA | -T ΔS | ΔG b |
|---|---|---|---|---|---|---|
4,4’-DDE/PBS1 | −18.8(7.8) | −206.2(9.5) | 22.9(3.18) | −10.9(0.5) | 14.1 | −198.9 |
4,4’-DDE/PBS2 | −3.9(1.8) | −196.8(9.1) | 9.4(1.9) | −11.2(0.5) | 25.5 | −177.0 |
4,4’-DDE/PBS3 | −10.9(6.1) | −119.7(16.8) | 11.8(6.7) | −6.4(0.9) | 29.6 | −95.6 |
4,4’-DDE/PBS4 | −2.1(2.5) | −147.2(12.4) | 8.4(2.2) | −8.3(0.7) | 20.4 | −128.8 |
4,4’-DDE/PBS5 | −4.0(4.9) | −120.0(20.4) | 8.8(2.7) | −6.2(1.4) | 23.9 | −97.5 |
CB-153/PBS1 | −5.6(5.8) | −164.8(9.8) | 25.7(4.2) | −9.1(0.6) | 11.0 | −142.8 |
CB-153/PBS2 | −4.3(2.2) | −197.8(9.2) | 10.2(1.9) | −11.3(0.5) | 10.4 | −192.9 |
CB-153/PBS3 | −2.8(4.5) | −121.8(18.9) | 13.3(2.5) | −6.6(1.0) | 14.6 | −103.3 |
CB-153/PBS4 | 0.1(0.8) | −131.2(8.8) | 7.2(2.1) | −8.2(0.6) | 10.4 | −121.7 |
CB-153/PBS5 | −4.3(3.8) | −130.3(15.0) | 12.9(3.5) | −7.2(1.3) | 8.2 | −120.7 |
DHT/PBS2 | −41.8(12.1) | −195.5(9.9) | 12.6(11.5) | −10.5(0.5) | 26.2 | −209.0 |