| Index | Ligand Name | Structure | PDB code | ligand desolvation |
| 1 | 0sr | Crystal structure of human CDK8/CYCC in complex with compound 5 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(morpholin-4-yl)propyl]urea) | 4f6u | 97.93 |
| 2 | bax | Crystal Structure of human CDK8/CycC | 3rgf | 94.57 |
| 3 | 66x | CDK8/CYCC IN COMPLEX WITH COMPOUND 20 | 5hvy | 93.74 |
| 4 | 6a7 | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone | 5idn | 93.73 |
| 5 | 69z | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(5-methyl-imidazo[5,1-b][1,3,4]thiadiazol-2-yl)-methanone | 5icp | 93.53 |
| 6 | 62m | CDK8-CYCC IN COMPLEX WITH [6-Hydroxy-3-(3-methyl-benzyl)-1H-indazol-5-yl]-((S)-3-hydroxy-pyrrolidin-1-yl)-methanone | 5hnb | 93.27 |
| 7 | 6a6 | CDK8-CYCC IN COMPLEX WITH (3-Amino-1H-indazol-5-yl)-[(S)-2-(4-fluoro-phenyl)-piperidin-1-yl]-methanone | 5idp | 90.36 |
| 8 | 50r | Crystal structure of CDK8:Cyclin C complex with compound 22 | 5cei | 88.37 |
| 9 | 0sw | Crystal structure of human CDK8/CYCC in the DMG-in conformation | 4f7s | 87.49 |
| 10 | 0st | Crystal structure of human CDK8/CYCC in complex with compound 4 (1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[2-(morpholin-4-yl)ethyl]urea) | 4f70 | 87.13 |
| 11 | 5y6 | CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2, 3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-pyridin- 4-yl]-1-oxa-3,8-diaza-spiro[4.5]decan-2-one | 5hbe | 86.98 |
| 12 | 5y8 | CDK8-CYCC IN COMPLEX WITH 8-[2-Amino-3-chloro-5-(1-methyl-1H-indazol-5-yl)-pyridin-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | 5hbj | 86.65 |
| 13 | 68u | CDK8-CYCC IN COMPLEX WITH 8-(1-Methyl-2,2-dioxo-2,3-dihydro-1H-2l6-benzo[c]isothiazol-5-yl)-[1,6]naphthyridine-2-carboxylic acid methylamide | 5i5z | 85.79 |
| 14 | 5y7 | CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro-benzo[c]isothiazole 2,2-dioxide | 5hbh | 84.03 |
| 15 | 5xg | CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | 5fgk | 83.47 |
| 16 | 4tv | CDK8/CYCC IN COMPLEX WITH 8-{3-Chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyridin- 4-yl}-2,8-diaza-spiro[4.5]decan-1-one | 5bnj | 79.47 |