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Table 1 Binding free energies of 4,4’-DDE, CB-153, and DHT with AR/LBD

From: Detection of persistent organic pollutants binding modes with androgen receptor ligand binding domain by docking and molecular dynamics

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
  1. The unit is in kJ/mol and values in parentheses are standard deviations of average.