Table 1.
Relevant H-bonds between the residues of nsp16 and SAM and its analogs from MD simulations. The labeled atoms are shown in Figure S2 (Supplementary Materials).
| System | Donor | Acceptor | Average Distance (Å) | Occupancy (%) |
|---|---|---|---|---|
| SAM | SAM(O3) | Asp99(OD1) | 2.68 | 145.51% |
| SAM(N) | Asp130(OD2) | 2.82 | 74.17% | |
| SAM(N6) | Asp114(OD1) | 2.86 | 55.22% | |
| SAM(N) | Gly71(O) | 2.82 | 45.40% | |
| Cys115(N) | SAM(N1) | 2.92 | 15.59% | |
| SFG | SFG(O13) | Asp99(OD1) | 2.71 | 142.09% |
| SFG(N22) | Asp114(OD2) | 2.87 | 43.05% | |
| SFG(N1) | Asp130(OD2) | 2.84 | 25.98% | |
| Cys115(N) | SFG(N16) | 2.91 | 24.18% | |
| 1a | 1a(O3) | Asp99(OD1) | 2.67 | 94.61% |
| Ser74(OG) | 1a(O4) | 2.67 | 70.69% | |
| 1a(N3) | Asp114(OD1) | 2.87 | 65.34% | |
| Asn43(ND2) | 1a(O4) | 2.82 | 21.47% | |
| Asp75(N) | 1a(O5) | 2.88 | 23.41% | |
| Cys115(N) | 1a(N1) | 2.92 | 8.94% | |
| 2a | 2a(O2) | Asp99(OD2) | 2.70 | 91.07% |
| Ser74(OG) | 2a(O01) | 2.66 | 65.94% | |
| 2a(N6) | Asp114(OD2) | 2.86 | 43.06% | |
| Cys115(N) | 2a(N1) | 2.92 | 22.34% | |
| Lys76(NZ) | 2a(O03) | 2.80 | 16.14% | |
| Asn43(ND2) | 2a(O01) | 2.81 | 14.43% | |
| 2b | 2b(O9) | Asp99(OD2) | 2.70 | 82.35% |
| 2b(N22) | Asp114(OD2) | 2.87 | 38.12% | |
| Leu100(N) | 2b(O9) | 2.91 | 19.86% | |
| Cys115(N) | 2b(N12) | 2.92 | 16.75% | |
| Tyr132(N) | 2b(O5) | 2.88 | 4.13% | |
| 4c | 4c(O2) | Asp99(OD1) | 2.65 | 161.55% |
| 4c(N5) | Asp114(OD1) | 2.87 | 41.36% | |
| Lys76(NZ) | 4c(O6) | 2.78 | 12.62% | |
| Cys115(N) | 4c(N2) | 2.92 | 11.74% | |
| Asp75(N) | 4c(O6) | 2.90 | 7.54% | |
| Tyr132(N) | 4c(O5) | 2.88 | 1.67% |