Table 1.
The list of PDB codes related to released X-ray crystallographic structures of SARS-CoV/SARS-CoV-2 PLpro bonded with various chalcone-amide-based inhibitors, along with their release dates, resolution, sequence length, and interacting amino acids of the active sites.
| N | PDB code | Virus type | Release date | Resolution | Sequence Length | Co-crystalized ligand | Involved amino acids |
|---|---|---|---|---|---|---|---|
| 1 | 7E35 | SARS-CoV-2 (C112S mutant) | 2021-03-17 | 2.40 Å | 315 |  |
Leu163, Gly164, Asp165, Pro248, Pro249, Tyr265, Tyr269 |
| 2 | 7LBS | SARS-CoV-2 (Wild type) | 2021-02-24 | 2.80 Å | 316 |  |
Leu162, Asp164, Glu167, Pro248, Tyr264, Gly266, Asn267, Tyr268, Gln269 |
| 3 | 7LBR | SARS-CoV-2 (Wild type) | 2021-02-24 | 2.20 Å | 316 |  |
Leu162, Asp164, Pro248, Tyr264, Gly266, Asn267, Tyr268, Gln269 |
| 4 | 7LLF | SARS-CoV-2 (Wild type) | 2021-02-24 | 2.30 Å | 316 |  |
Leu162, Asp164, Pro248, Tyr264, Gly266, Tyr268, Gln269, Tyr273 |
| 5 | 7LLZ | SARS-CoV-2 (Wild type) | 2021-02-24 | 2.90 Å | 316 |  |
Leu162, Asp164, Glu167, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 6 | 7LOS | SARS-CoV-2 (Wild type) | 2021-02-24 | 2.90 Å | 316 |  |
Leu162, Asp164, Glu167, Pro248, Tyr264, Asn267, Tyr268, Gln269 |
| 7 | 7CMD | SARS-CoV-2 (Wild type) | 2020-09-02 | 2.59 Å | 319 |  |
Leu162, Asp164, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 8 | 7KRX | SARS-CoV-2 (C111S mutant) | 2020-12-02 | 2.72 Å | 318 |  |
Asp164, Glu167, Pro247, Pro248, Tyr268, Gln269 |
| 9 | 7KOJ | SARS-CoV-2 (C111S mutant) | 2020-11-18 | 2.02 Å | 318 |  |
Asp164, Pro247, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 10 | 7KOK | SARS-CoV-2 (C111S mutant) | 2020-11-18 | 2.00 Å | 318 |  |
Asp164, Pro247, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 11 | 7CJM | SARS-CoV-2 (Wild type) | 2020-09-02 | 3.20 Å | 316 |  |
Asp164, Pro247, Pro248, Tyr264, Tyr268, Gln269 |
| 12 | 7JRN | SARS-CoV-2 (Wild type) | 2020-08-26 | 2.48 Å | 323 |  |
Leu162, Asp164, Pro247, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 13 | 7JN2 | SARS-CoV-2 (Wild type) | 2020-08-12 | 1.93 Å | 318 |  |
Asp164, Pro247, Pro248, Tyr268, Gln269 |
| 14 | 7JIR | SARS-CoV-2 (C111S mutant) | 2020-08-05 | 2.09 Å | 318 |  |
Asp164, Pro247, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 15 | 7JIT | SARS-CoV-2 (C111S mutant) | 2020-08-05 | 1.95 Å | 318 |  |
Asp164, Glu167, Pro247, Pro248, Tyr264, Tyr268, Gln269, Tyr273 |
| 16 | 7JIV | SARS-CoV-2 (C111S mutant) | 2020-08-05 | 2.05 Å | 318 |  |
Asp164, Glu167, Pro247, Pro248, Tyr264, Tyr268, Gln269 |
| 17 | 7JIW | SARS-CoV-2 (Wild type) | 2020-08-05 | 2.3 Å | 318 |  |
Asp164, Glu167, Pro247, Pro248, Tyr264, Tyr268, Gln269 |
| 18 | 5S2J | SARS-CoV-2 (Wild type) | 2021-01-13 | 1.11 Å | 169 (Chains A, B) |  |
His138, Val142, Asp145 |
| 19 | 5RUW | SARS-CoV-2 (Wild type) | 2020-12-16 | 1.0 Å | 169 (Chains A, B) |  |
Val24, Gly48, Val49, Ala52, Lys55, Ala56, Phe156 |
| 20 | 5RV2 | SARS-CoV-2 (Wild type) | 2020-12-16 | 1.01 Å | 169 (Chains A, B) |  |
Asp22, Gly48, Val49, Ala52, Phe156 |
| 21 | 5S2T | SARS-CoV-2 (Wild type) | 2021-01-13 | 1.11 Å | 169 (Chains A, B) |  |
Asp22, Val24, Glu25, Val49, Ala52, Phe156 |
| 22 | 4OW0 | SARS-CoV (Wild type) | 2014-04-23 | 2.10 Å | 316 |  |
Gly164, Asp165, Pro248, Pro249, Tyr265, Tyr269, Gln270, Tyr274 |
| 23 | 4OVZ | SARS-CoV (Wild type) | 2014-04-23 | 2.50 Å | 316 |  |
Gly164, Asp165, Pro248, Pro249, Tyr265, Tyr269, Gln270 |
| 24 | 3MJ5 | SARS-CoV (Wild type) | 2010-06-30 | 2.63 Å | 316 |  |
Leu163, Gly164, Asp165, Pro248, Pro249, Tyr265, Tyr269, Tyr274 |
| 25 | 3E9S | SARS-CoV (Wild type) | 2008-10-07 | 2.50 Å | 318 |  |
Leu163, Asp165, Pro248, Pro249, Tyr265, Tyr269, Gln270, Tyr274 |