Table 3.
Interface residues of cRBD with docked CR3014 and CR3022 mAbs.
| mAB Type | cRBD | scFv | Bond | Ekcal/mol | Dist Å | Atom | |
|---|---|---|---|---|---|---|---|
| CR3014 | VL | Asp96 | Gln27 | H | −2.00 | 3.21 | b- |
| Asp96 | Tyr92 | H | −2.40 | 2.62 | – | ||
| Asp97 | Asp1 | IH | −13.963 | 2.80 | -b | ||
| Ser128 | Tyr32 | H | −2.00 | 3.74 | – | ||
| Lys131 | Ser91 | H | −0.600 | 3.28 | -b | ||
| Pro132 | Thr94 | H | −1.60 | 3.01 | b- | ||
| VH | Glu134 | Arg54 | IH | −26.192 | 2.78 | – | |
| Asp136 | Asn58 | H | −0.50 | 3.48 | b- | ||
| His188 | Arg71 | H | −0.60 | 3.27 | b- | ||
| CR3022 | VL | Arg26 | Glu61 | IH | −14.70 | 3.26 | – |
| Arg135 | Tyr56 | H | −8.00 | 2.75 | b- | ||
| Arg135 | Ser58 | H | −3.40 | 2.96 | – | ||
| Phe133 | Lys36 | H | −2.90 | 2.87 | -b | ||
| Arg24 | Tyr56 | H | −2.60 | 3.24 | -b | ||
| VH | Glu9 | Gly30 | H | −6.80 | 2.80 | b- | |
| Arg26 | Ser102 | H | −3.80 | 2.88 | – | ||
| Arg26 | Tyr34 | H | −2.50 | 2.66 | -b | ||
| Leu4 | Thr33 | H | −2.30 | 2.78 | -b | ||
| Asn29 | Trp54 | H | −2.90 | 2.61 | -b | ||
VH, variable heavy chain; VL, variable light chains; H, hydrogen bond; A, aromatic bond; I, Ionic (electrostatic) bond; bb, backbone atoms. Residue numbers of the cRBD should be tallied with the top numbers in Fig. 2A.