Table 5.
Close contacts (<3.6 Å) between κ-neocarratetraose and amino acid residues or water molecules in the crystal structure of PcCgkAGH16-E168D
| Oligosaccharide |
Interacting atoms | Distance | |
|---|---|---|---|
| Residues | Atoms | ||
| Å | |||
| DA −4 | O6 | Gln102 NE2 | 3.1 |
| O5/O2 | Arg151 NH1 | 2.6/3.2 | |
| Hydrophobic | Trp95 | ||
| G4S−3 | O4S1O | Trp95 NE2/H2O344 | 2.9/2.8 |
| Gln100 NE2/H2O344 | 3.5/2.8 | ||
| Gln270 OE1/H2O116/H2O344 | 2.7/2.71/2.8 | ||
| Cys268 OC1/H2O116/H2O344 | 2.9/2.71/2.8 | ||
| O4S3O | Trp194 NE1 | 3.0 | |
| Arg151 NH1/NH2 | 2.9/2.9 | ||
| O3 | Arg151 NH1 | 3.0 | |
| O4S2O | Asn269 OD1 | 3.2 | |
| O2 | Glu62 OE1/H2O343/H2O449 | 2.6/2.6/2.8 | |
| Asn63 OC1/H2O478 | 3.5/3.1 | ||
| O6 | Arg196 NH1/H2O322 | 2.9/3.0 | |
| Asn269 OC1 | 2.6 | ||
| DA−2 | O6 | Glu62 OE1/H2Ot343 | 2.6/2.8 |
| Hydrophobic clamp | Tyr64 OH/H2O14/Tyr146 OH | 2.8/2.8 | |
| O5 | Arg196 NH1/H2O322 | 2.9/3.0 | |
| O1 | Tyr161 OH | 3.5 | |
| G4S−1 | O2 | Arg196 NH2 | 3.0 |
| Glu163 OE1 | 2.9 | ||
| O4S3O | Arg196 NH2/H2O322/H2O95 | 2.9/3.0/2.9 | |
| O4S2O | Arg260 NH1 | 2.9 | |
| O4S1O | Arg260 NH2/H2O77/H2O109 | 3.0/2.8/2.8 | |
| O4 | Arg260 NH2/H2O331 | 2.5/2.4 | |
| O5/O6 | Arg260 NH2/H2O331 | 2.5/2.5–2.5 | |
| O6 | Arg260 NH2/H2O77 | 3.0/2.9 | |
| Asp168 OD1 | 2.6 | ||
| O5 | Asp168 OD1/H2O373 | 2.3/2.5 | |
| O1 | Asp168 OD1/H2O373 | 2.3/2.6 | |
| His183 NE2 | 3.1 | ||
| Hydrophobic | Trp144 | ||