Table 3.
Interacting residues and distance (Å) of the top ranked docking conformation generated in the web server ClusPro 2.0. Chain A represents HSP70 in the ADP (ID 2KHO) and ATP (ID 4B9Q) bound states and chain B represents the TLR4/MD2 complex (ID 3FXI).
| TLR4/MD2 vs. HSP70-ADP | TLR4/MD2 vs. HSP70-ATP | ||||
|---|---|---|---|---|---|
| Donor | Aceptor | Distance | Donor | Aceptor | Distance |
| ARG56.A:NH1 | GLU485.B:OE1 | 2.719 | ARG56.A:NH1 | GLU94.B:OE2 | 2.709 |
| ASN61.A:N | GLU439.B:OE2 | 3.107 | ARG56.A:NH2 | GLU94.B:OE2 | 2.772 |
| ARG261.A:NH1 | GLN507.B:OE1 | 2.718 | ARG261.A:NE | GLU89.B:OE2 | 2.868 |
| TYR285.A:OH | GLN505.B:OE1 | 2.730 | ARG261.A:NH2 | GLU89.B:OE1 | 3.000 |
| HIS431.B:ND1 | ASP289.A:O | 2.773 | ARG261.A:NH2 | GLU89.B:OE2 | 2.819 |
| LYS435.B:NZ | ASP255.A:OD1 | 2.544 | LYS268.A:NZ | GLN115.B:OE1 | 2.704 |
| HIS458.B:ND1 | ASP255.A:OD2 | 2.933 | TYR285.A:OH | GLU42.B:OE1 | 2.762 |
| ARG460.B:NH1 | ARG56.A:O | 2.609 | ARG547.A:NE | GLU79.B:OE1 | 3.129 |
| ARG460.B:NH2 | LYS55.A:O | 2.742 | ARG547.A:NH2 | GLU79.B:OE1 | 2.786 |
| ARG460.B:NH2 | GLN57.A:O | 2.794 | LYS577.A:NZ | SER76.B:OG | 2.742 |
| GLN484.B:NE2 | ARG56.A:O | 3.655 | LYS20.B:NZ | GLN248.A:OE1 | 2.688 |
| GLN484.B:NE2 | GLN57.A:OE1 | 2.711 | LYS20.B:NZ | ASP289.A:OD2 | 2.854 |
| TYR22.B:OH | THR291.A:OG1 | 2.647 | |||
| LYS47.B:NZ | GLN44.A:OE1 | 2.822 | |||
| ARG68.B:NH1 | TYR285.A:OH | 2.580 | |||
| ARG68.B:NH2 | HIS295.A:NE2 | 2.969 | |||
| ARG87.B:NH2 | ASN282.A:OD1 | 2.697 | |||
| SER100.B:OG | ASP540.A:OD1 | 2.860 | |||