Table 1.
MD results showing the key interactions between ACE2 PD and SARS‐CoV‐2 RBD. On the left, MD results for PDB 6M17; on the right MD results for PDB 6M0J.
|
PDB ID: 6M17 |
PDB ID: 6M0J |
||||
|---|---|---|---|---|---|
|
ACE2 PD |
Spike RBD |
Interaction |
ACE2 PD |
Spike RBD |
Interaction |
|
Gln24 |
Gln474 |
Contact[a] |
Gln24 |
Asn487 |
1 H‐bond |
|
Thr27 |
Phe456 |
Contact[a] |
Thr27 |
Phe456 |
Contact[a] |
|
Phe28 |
Tyr489 |
Contact[a] |
Phe28 |
Ty489 |
Contact[a] |
|
Asp30 |
Lys417 |
1 H‐bond+1 salt bridge |
Phe28 |
Phe486 |
Contact[a] |
|
Lys31 |
Gln493 |
1 H‐bond |
Asp30 |
Lys417 |
1 H‐bond+1 salt bridge |
|
His34 |
Tyr453 |
1 H‐bond |
Lys31 |
Gln493 |
1 H‐bond |
|
His34 |
Leu455 |
Contact[a] |
Lys31 |
Tyr489 |
Contact[a] |
|
Tyr41 |
Thr500 |
1 H‐bond |
His34 |
Tyr453 |
1 H‐bond |
|
Tyr83 |
Ala475 |
1 H‐bond |
His34 |
Leu455 |
Contact[a] |
|
Tyr83 |
Gly476 |
Contact[a] |
Tyr41 |
Thr500 |
Contact[a] |
|
Lys353 |
Gly502 |
1 H‐bond |
Tyr41 |
Gln498 |
Contact[a] |
|
Lys353 |
Asn501 |
Contact[a] |
Phe79 |
Gln486 |
Contact[a] |
|
Lys353 |
Tyr505 |
Contact[a] |
Tyr83 |
Asn487 |
Contact[a] |
|
|
|
|
Tyr83 |
Phe486 |
Contact[a] |
|
|
|
|
Lys353 |
Gly502 |
1 H‐bond |
|
|
|
|
Lys353 |
Asn501 |
Contact[a] |
|
|
|
|
Lys353 |
Tyr505 |
Contact[a] |
[a] Expressed as good VdW shape complementarity71.