Dimer binding sites predicted by GRAMM-X
Each dimer was composed of either 1R90 or 1OG5 and the indicated binding partner.
| CYP2C9 Model | Binding Partnera | Active Site Access Channelb | Solvent Access Channelsb | CPR Binding Siteb |
|---|---|---|---|---|
| n | ||||
| 1R9O | CYP2C9 | 1 | 2 | 2 |
| CYP3A4 | 2 | 2 | 1 | |
| CYP2D6 | 2 | 2 | 1 | |
| CPR | 3 | 4 | 0 | |
| 1OG5 | CYP2C9 | 2 | 6 | 0 |
| CYP3A4 | 0 | 5 | 1 | |
| CYP2D6 | 0 | 3 | 1 | |
| CPR | 1 | 6 | 0 | |
↵a The binding partner structures were 19RO.pdb for CYP2C9, 1TQN.pdb for CYP3A4, 3TBG for CYP2D6, or 3ES9.pdb for CPR.
↵b Numbers shown indicate the number of models out of the top 10 that displayed binding in specified region of the CYP2C9 model (1R9O or 1OG5). Interactions for each of the top 10 binding models was considered to occur if residues in the specified regions, as shown in Supplemental Table 1, were involved. Dimerization involved the solvent or substrate channels 25% of the time and the CPR binding site approximately 7.5% of the time in predicted models. The percentage of residues in specified regions varied by dimer complex (Supplemental Table 2). The CPR binding site consisted of residues as described in Supplemental Table 3.