Table 5.
ACE2-spike RBD model molecular interactions analysis.
| Bond | Bond length | Bond category | Bond type | Donor | Acceptor | ||
|---|---|---|---|---|---|---|---|
| A:LYS229:NZ - B:GLU484:OE1 | 3.10837* | Electrostatic | Attractive Charge | A:LYS229:NZ | Positive | B:GLU484:OE1 | Negative |
| B:LYS444:NZ - A:ASP274:OD1 | 3.3582* | Electrostatic | Attractive Charge | B:LYS444:NZ | Positive | A:ASP274:OD1 | Negative |
| B:LYS444:NZ - A:ASP349:OD1 | 5.53446 | Electrostatic | Attractive Charge | B:LYS444:NZ | Positive | A:ASP349:OD1 | Negative |
| B:ARG509:NH2 - A:ASP277:OD1 | 4.66804 | Electrostatic | Attractive Charge | B:ARG509:NH2 | Positive | A:ASP277:OD1 | Negative |
| A: ASN136: ND2 - B: GLY496: O | 2.19044* | Hydrogen Bond | Conventional Hydrogen Bond | A:ASN136:ND2 | H-Donor | B: GLY496: O | H-Acceptor |
| A:ASN232:ND2 - B:GLU484:OE2 | 1.07015* | Hydrogen Bond | Conventional Hydrogen Bond | A:ASN232:ND2 | H-Donor | B:GLU484:OE2 | H-Acceptor |
| A: ASN259: ND2 - B: GLY446: O | 2.85426* | Hydrogen Bond | Conventional Hydrogen Bond | A:ASN259:ND2 | H-Donor | B: GLY446: O | H-Acceptor |
| A:ASN259:ND2 - B:TYR449:OH | 2.81454* | Hydrogen Bond | Conventional Hydrogen Bond | A:ASN259:ND2 | H-Donor | B:TYR449:OH | H-Acceptor |
| A: SER262: OG - B: TYR495: O | 2.58607* | Hydrogen Bond | Conventional Hydrogen Bond | A:SER262:OG | H-Donor | B: TYR495: O | H-Acceptor |
| B: TYR449: OH - A: THR258: O | 2.68899* | Hydrogen Bond | Conventional Hydrogen Bond | B:TYR449:OH | H-Donor | A: THR258: O | H-Acceptor |
| B: SER494: N - A: SER262: O | 2.68145* | Hydrogen Bond | Conventional Hydrogen Bond | B:SER494:N | H-Donor | A: SER262: O | H-Acceptor |
| B:ASN501:ND2 - A:GLU132:OE1 | 2.64768* | Hydrogen Bond | Conventional Hydrogen Bond | B:ASN501:ND2 | H-Donor | A:GLU132:OE1 | H-Acceptor |
| B:ASN501:ND2 - A:ASN136:OD1 | 1.59889* | Hydrogen Bond | Conventional Hydrogen Bond | B:ASN501:ND2 | H-Donor | A:ASN136:OD1 | H-Acceptor |
| A:LYS229:CA - B:GLU484:OE2 | 3.48252* | Hydrogen Bond | Carbon Hydrogen Bond | A:LYS229:CA | H-Donor | B:GLU484:OE2 | H-Acceptor |
| A:ASN259:CA - B:TYR449:OH | 2.46628* | Hydrogen Bond | Carbon Hydrogen Bond | A:ASN259:CA | H-Donor | B:TYR449:OH | H-Acceptor |
| B:LYS444:CE - A:ASP274:OD1 | 3.0135* | Hydrogen Bond | Carbon Hydrogen Bond | B:LYS444:CE | H-Donor | A:ASP274:OD1 | H-Acceptor |
| B:TYR449:CA - A:SER262:OG | 3.60435* | Hydrogen Bond | Carbon Hydrogen Bond | B:TYR449:CA | H-Donor | A:SER262:OG | H-Acceptor |
| A:LYS229:NZ - B:PHE490 | 4.31429 | Electrostatic | Pi-Cation | A:LYS229:NZ | Positive | B:PHE490 | Pi-Orbitals |
| A:GLU132:OE1 - B:TYR505 | 4.89665 | Electrostatic | Pi-Anion | A:GLU132:OE1 | Negative | B:TYR505 | Pi-Orbitals |
| B:TYR489 - A:PRO235 | 5.23117 | Hydrophobic | Pi-Alkyl | B:TYR489 | Pi-Orbitals | A:PRO235 | Alkyl |
* = Significant; H-Donor = Hydrogen Donor; H-Acceptor = Hydrogen Acceptor.