| Target | Ligand | Binding affinity | H-bonding | Hydrophobic and electrostatic | Van der Waals |
| 4G1N | 3 | −7.1 | — | Alkyl: Pro-403, Met-22, Leu-392 | Leu-401, Ala-402, 21, Ile-404, Lys-422, Phe-421, 395, Arg-399, Glu-418, 400 | 4 | −7.5 | Tyr-390 | Pi-alkyl: Tyr-390 | Gln-393, 393, 393, Arg-400, 400, 400, Thr-25, 25, Asp-24, 24, Glu-397, 396, 396, 396, Leu-392 | 5 | −8.5 | Asp-24, Arg-400, 400, Gln-393 | Pi-anion and pi-cation: Arg-400, Glu-396, 396; carbon hydrogen bond: Glu-396, Gln-393 | Thr-25, 390, Gln-393, Glu-397, Leu-392, Arg-400, Asp-24, Tyr-390, Phe-26 | 6 | −8.3 | Arg-400, 400, Glu-396 | Carbon hydrogen bond: Gly-393, 393, Thr-25; pi-anion: Glu-397, 396 | Thr-25, 25, 25, Glu-396, 396, 397, 397, 397, Phe-26, 26, 26, 26, Asp-24, 24, 24, 24, Tyr-390, 390, 390, Gln-393, 393 Leu-392, Arg-400, 400 | 7 | −8.1 | Arg-400, 399, 447, His-391 | Pi-anaion: Asp-24; pi-sigma: Ile-404; pi-sulfur: Met-22; pi-pi T-shaped: Phe-421; alkyl and pi-alkyl: Ala-21, Lys-422, Ile-404; carbon hydrogen bond: Met-22 | Arg-32, Leu-401, 392, 18, Glu-418, Ala-402, Pro-403 | Abiraterone | −9.5 | Asn-350 | Carbon hydrogen bond: Glu-397; pi-sigma: Leu-394; alkyl and pi-alkyl: Phe-26, Leu-353, 353 | Leu-27, Ile-389, Tyr-390, Lys-311, 311, Asn-350, Asp-354, 354, Met-30, Phe-26, Gln-393 |
| 3QX3 | 3 | −7.9 | — | Alkyl and pi-alkyl: His-774, 775, Pro-740 | Glu-853, 855, 728, Leu-845, Arg-743, Trp-856, His-1021, Asp-1020, Ser-733, Gly-1023, Phe-1019, Lys-744, Tyr-773, Ala-772 | 4 | −8.4 | His- 775 | Pi-sigma: Phe-1019; alkyl and pi-alkyl: Phe-1019, Pro-740, Leu-845 | Gly-1023, Ser-733, Trp-856, Arg-743, 729, Glu-855, 853, 728, Lys-744, His-744 | 5 | −8.5 | Arg-688, 743, His-775, Lys-744 | Carbon hydrogen bond: Gly-1023, Asp-847, Asp-1020, Ser-733, Glu-728; pi-pi stacked: Phe-1019; alkyl and pi-alkyl: Val-852, Pro-740, Arg-729 | Phe-738, Lys-739, Trp-856, Glu-855, 853, Gln-560, Ser-725, His-774, Leu-845, Arg-692, Met-1022 | 6 | −8.1 | Arg-743, 688, Phe-738 | Pi-cation: Arg-688; pi-pi stacked: Phe-1019; carbon hydrogen bond: Glu-728, Asp-1020; alkyl and pi-alkyl: Trp-856, Leu-721, 845, Pro-740, Arg-692 | Ser-733, 725, Lys-739, Pro-732, 854, Glu-855, 853, Gln-560, Asn-724, Phe-684, Gly-1023 | 7 | −8.2 | Phe-738, Arg-743, 688, Glu-728, Lys-744, Ser-725 | Pi-anion: Glu-728; alkyl and pi-alkyl: Pro-740, Leu-845, pi-pi stacked: Phe-1019; carbon hydrogen bond: Asp-1020, 847, Glu-855, 728 | Trp-856, Tyr-846, Val-852, Ala-772, His-775, Gln-560, Arg-729, Ile-731, Gly-1023, Lys-739, Ser-733, Pro-732 | Abiraterone | −9.3 | Arg-743, Ser-733 | Alkyl and pi-alkyl: Arg-692, Phe-1019, Pro-740; pi-cation: Arg-688 | Gly-1023, Glu-855, 728, Trp-856, Lys-739, Phe-738, Ile-731, Pro-732, Arg-689 |
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