Table 2. The most important residue contacts as identified by the neural network of Figure 3.
The residue numbering is relative to GLUT5. The contact bundles identified in Figure 3 were extracted from the first pooling layer, such that 5 × 5 connected residue interaction matrices were tracked. Here, the top contacts of these matrices are listed according to their raw layer-wise relevance backpropagation (LRP) value for each state. A negative sign on the LRP coefficients signifies a contact that is absent in a certain state.
| Outward open | |||
|---|---|---|---|
| Contact | Helices involved | Contact bundle | LRP |
| Y297-N40 | TM7b–TM1 | 1 | −3.21 |
| Y298-V39 | TM7b–TM1 | 1 | −2.34 |
| F430-L70 | TM2–TM11 (top) | 3 | −2.31 |
| W71-F432 | TM2–TM11 (top) | 3 | −2.24 |
| P193-P112 | TM6–TM3 | 4 | −2.01 |
| A177-A38 | TM5–TM1 | 6 | −1.7 |
| F412-L87 | TM2–TM11 (bottom) | 3 | 2.20 |
| N157-E337 | TM5–TM8 | 2 | 2.48 |
| A167-V336 | TM5–TM8 | 2 | 2.76 |
| Outward occluded | |||
| Contact | Helices involved | Contact bundle | LRP |
| F430-L70 | TM2–TM11 (top) | 3 | −3.09 |
| W71-F432 | TM2–TM11 (top) | 3 | −2.97 |
| Y298-V39 | TM7b–TM1 | 1 | −1.31 |
| Y297-N40 | TM7b–TM1 | 1 | 1.21 |
| F412-L87 | TM2–TM11 (bottom) | 3 | 2.12 |
| A177-A38 | TM5–TM1 | 6 | 2.48 |
| P193-P112 | TM6–TM3 | 4 | 2.58 |
| N157-E337 | TM5–TM8 | 2 | 2.94 |
| A167-V336 | TM5–TM8 | 2 | 2.97 |
| Occluded | |||
| Contact | Helices involved | Contact bundle | LRP |
| P147-L397 | TM4–TM10b | 5 | 1.13 |
| A396-P147 | TM4–TM10b | 5 | 1.19 |
| T400-P147 | TM4–TM10b | 5 | 1.43 |
| R159-E401 | TM4–TM10b | 5 | 2.19 |
| F412-L87 | TM2–TM11 (bottom) | 3 | 2.25 |
| F430-L70 | TM2–TM11 (top) | 3 | 2.46 |
| W71-F432 | TM2–TM11 (top) | 3 | 2.50 |
| N157-E337 | TM5–TM8 | 2 | 2.94 |
| A167-V336 | TM5–TM8 | 2 | 2.97 |
| Y298-V39 | TM7b–TM1 | 1 | 3.06 |
| Y297-N40 | TM7b–TM1 | 1 | 3.98 |
| Inward occluded | |||
| Contact | Helices involved | Contact bundle | LRP |
| P147-L397 | TM4–TM10b | 5 | −2.38 |
| A396-P147 | TM4–TM10b | 5 | −2.17 |
| T400-P147 | TM4–TM10b | 5 | −2.16 |
| F412-L87 | TM2–TM11 (bottom) | 3 | −1.96 |
| N157-E337 | TM5–TM8 | 2 | 1.23 |
| A167-V336 | TM5–TM8 | 2 | 1.48 |
| F430-L70 | TM2–TM11 (top) | 3 | 2.97 |
| W71-F432 | TM2–TM11 (top) | 3 | 2.98 |
| R159-E401 | TM4–TM10b | 5 | 3.15 |
| Y298-V39 | TM7b–TM1 | 1 | 3.25 |
| Y297-N40 | TM7b–TM1 | 1 | 3.27 |
| Inward open | |||
| Contact | Helices involved | Contact bundle | LRP |
| P147-L397 | TM4–TM10b | 5 | −3.12 |
| R159-E401 | TM4–TM10b | 5 | −3.01 |
| F412-L87 | TM2–TM11 (bottom) | 3 | −2.36 |
| N157-E337 | TM5–TM8 | 2 | −2.30 |
| A167-V336 | TM5–TM8 | 2 | −2.15 |
| A396-P147 | TM4–TM10b | 5 | −1.30 |
| T400-P147 | TM4–TM10b | 5 | −1.05 |
| F430-L70 | TM2–TM11 (top) | 3 | 2.34 |
| W71-F432 | TM2–TM11 (top) | 3 | 2.38 |
| Y298-V39 | TM7b–TM1 | 1 | 2.85 |
| Y297-N40 | TM7b–TM1 | 1 | 2.92 |