Table 5. The ligand–enzyme interactions in the four RNase A–U5P complexes.
U5P atom at B1 subsite | Interaction | Our molecule A | Our molecule B | 3dxg molecule A | 3dxg molecule B |
---|---|---|---|---|---|
N3 | ⋯Thr45 OG1 | Y | Y | Y | Y |
O2 | ⋯Thr45 N | Y | Y | Y | Y |
O2′ | ⋯wat⋯Phe120 N | Y | Y | Y | Y |
⋯wat⋯His12 NE2 | Y | Y | Y | Y | |
⋯Lys41 NZ | Y | Y | N | N | |
⋯Phe120 O | N | N | N | Y | |
⋯wat⋯Gln11 NE2 | N | Y | N | N | |
⋯wat⋯U5P2 O2P | N | N | Y | N | |
⋯wat⋯Asn22 OD1 | N | N | Y | N | |
⋯wat⋯Lys41 NZ | N | N | Y | N | |
O3′ | ⋯Lys41 NZ | N | N | N | Y |
⋯wat⋯Phe120 O | Y | N | N | N | |
⋯wat⋯Gln11 NE2 | N | Y | N | N | |
⋯U5P2 O3P | N | N | Y | N | |
⋯wat⋯U5P2 O1P | N | N | Y | N | |
⋯wat⋯U5P2 O2P | N | N | Y | N | |
O1P | ⋯Lys66 NZ | N | Y | N | N |
O3P | ⋯wat⋯Asp121 O | Y | N | Y | Y |