Table 2.
Occupancies of key interactions in the catalytic cleft of IDO1 from MD simulations.
| Complex | Pocket A | Pocket B | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Y126 | V130 | F163 | F164 | L234 | A264 | R231 | F226 | I354 | L384 | |
| (4)/2D0T*xray | 81 % | 86 % | 98 % | 95 % | 62 % | 85 % | – | – | – | – |
| (4)/2D0T*self | 68 % | 95 % | 98 % | 86 % | 78 % | 97 % | – | – | – | – |
| (6)/4PK5xray | 91 % | – | 83 % | 31 % | 71 % | ‐ | 22 % [b] | – | – | 78 % |
| (6)/4PK5self | 59 % | 63 % | 89 % | 63 % | 48 % | 66 % | 29 % [a] | 56 % | 75 % | 41 % |
| (7)/4PK6xray | 99 % | 52 % | 97 % | 38 % | 88 % | 95 % | 62 % [b] | 74 % | 32 % | – |
| (7)/4PK5cross | 98 % | 26 % | 94 % | 40 % | 88 % | 83 % | 57 % [b] | 70 % | 55 % | – |
| (7)/4PK6self | 99 % | 43 % | 98 % | 40 % | 82 % | 94 % | 22 % [b] | 52 % | 94 % | – |
*2D0T including CHES (5) molecules; [a] Hydrogen bond interaction; [b] π‐cation interaction.