Table 2.
Residues forming direct interactions in the ACE2 PD – SARS-CoV-2 S protein RBD complexes.
| ACE2—RBD (PDB 6M17) | hACE-RBD | cavACE2 | dogACE2 | catACE2 | ratACE2 | rabACE2 | ferACE2 | musACE2 | hamACE2 | macACE2 | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| α1 helix | α2 helix | β3-β4 loop | |||||||||||
| H-bond/polar interactions | Q24-N487, T27-Y489, K31-Q493, H34-Y453, E35-Q493, E37-Y505, D38-Y449, Y41-T500, Y41-N501, Y41-Q498 | K353-G496, D355-T500, R357-T500 | Q24-N487, T27-Y489, K31-Q493, H34-Y453, E35-Q493, E37-Y505, D38-Y449, Y41-T500, Y41-N501, Y41-Q498, K353-G496, D355-T500, R357-T500 | Q24-N487, T27-Y489, E31-Q493, K34-Y453, D38-Y449, Y41-Q498, G352-Q498, K353-Y449, K353-Y495, K353-G496, K353-Q498, N354-T500, D355-T500, A386-Y505 | T27-F456, K31-Q493, Y34-Y453, E35-S494, Y41-T500, Y41-N501, Q42-Y449, Y83-N487, Y83-Y489, E326-V503, N330-T500, K353-Y505, D355-T500, R357-T500 | T27-Y473, T27-Y489, K31-Q493, H34-Y453, E35-Q493, E37-Y505, E38-Y449, Y41-Q498, Y83-N487, K355-N501, K355-G496, R395-Y505 | K31-Q493, Q34-Y453, E35-Q493, D38-Y449, Y41-Q498, H353-Q498, D355-T500, A386-Y505 | T27-Y489, K31-Q493, E35-Q493, D38-Y449, E37-Y505, Y41-Q498, Y41-T500, | T27-Y489, F28-Y489, K31-Q493, E35-Q493, E37-Y505, E38-Y449, Y41-T500, K353-Y495 | T27-Y489, N30-K417, Q34-Y453, E35-Q493, E37-Y505, D38-Y449 | Q24-N487, K31-Q493, Q34-Y453, E35-Q493, D38-Y449, K353-Y495, A386-Y505 | Q24-G476, K31-Q493, E35-S494, E35-Q493, E37-Y505, D38-Y449, Y41-T500, Y83-N487, K353-G496 | |
| Salt bridge | D30-K417 | D30-K417 | D30-K417, K35-E484 | E30-K417 | E30-K417 | E26-K417, E37-R403, K387-D405 | E30-K417 | E30-K417 | E30-K417 | E30-K417 | |||
| Hydrophobic | F28-F486, F28-Y489 | L79-F486, M82-F486, Y83-F486 | F28-F486, F28-Y489, L79-F486, M82-F486, Y83-F486 | L79-F486 | L24-A475, L24-G476, Y83-F486 | L24-A475, L24-G476, T82-F486 | I79-F486 | L24-A475, L24-G476, Y83-F486 | F28-F486, L24-G476, L24-A475, L24-F456, Y34-Y453, Y34-L455, H79-F486, F83-F486 | F28-Y489, S82-F486, F83-F486 | L79-F486, N82-F486 | T27-F456, F28-Y489, L79-F486, M82-F486 | |
| Suitable model system | ✕ | ✓ | ✓ | ✕ | ✕ | ✓ | ✕ | ✓ | ✓ | ||||
Residues forming contacts in the EM structure (PDB ID: 6M17) and in the HADDOCK docking models are listed by their position and by their single-letter identity, with the first residue belonging to ACE2 and the second to the S protein. Interactions were identified using PyMol and PDBePISA.