Table 2.
Hydrogen bond distance at the RBM–ACE2 interface from X-ray crystal structure and partial and fully optimized structures.
| SARS-CoV2 RBM | ACE2 | 6M0J# (Å) | SARS-CoV2 RBM including H atoms | ACE2 including H atoms | Distance (Å) |
||
|---|---|---|---|---|---|---|---|
| Initial* | Partial† | Full† | |||||
| Asn487(ND2) | Gln24(OE1) | 2.6 | Asn487(HD21) | Gln24(OE1) | 1.89 | 1.88 | 1.89 |
| Gln493(NE2) | Glu35(OE2) | 2.8 | Gln493(HE22) | Glu35(OE2) | 2.46 | 1.87 | 1.87 |
| Tyr505(OH) | Glu37(OE2) | 3.2 | Tyr505(HH) | Glu37(OE2) | 4.0 | 5.0 | 5.1 |
| Tyr449(OH) | Asp38(OD2) | 2.7 | Tyr449(HH) | Asp38(OD2) | 1.82 | 1.54 | 1.54 |
| Thr500(OG1) | Tyr41(OH) | 2.6 | Thr500(HG1) | Tyr41(HH) | 2.87 | 1.77 | 1.77 |
| Asn501(O) | Tyr41(OH) | 3.7 | Asn501(OD1) | Tyr41(HH) | 3.7 | 4.36 | 4.43 |
| Gly446(O) | Gln42(NE2) | 3.3 | Gly446(O) | Gln42(HE21) | 2.35 | 2.02 | 1.99 |
| Tyr449(OH) | Gln42(NE2) | 3.0 | Tyr449(OH) | Gln42(HE22) | 2.02 | 2.05 | 2.02 |
| Tyr489(OH) | Tyr83(OH) | 3.5 | Tyr489(HH) | Tyr83(HH) | 2.80 | 2.95 | 3.01 |
| Asn487(OD1) | Tyr83(OH) | 2.7 | Asn487(OD1) | Tyr83(HH) | 3.4 | 5.34 | 5.38 |
| Gly502(N) | Lys353(O) | 2.8 | Gly502(H) | Lys353(O) | 1.79 | 1.86 | 1.85 |
# The separation distances from Ref. [8], * unoptimized structure, † optimized structure.