Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding. Determined by X-ray diffraction at 1.6 Å resolution. Released 2 Oct 2013.
Explore 4MDS in 3D Show helices and sheets RCSB PDB PDBe
4MDS contains 16 α-helices and 19 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| α-helix | 7-9 | 3 | |
| α-helix | 11-14 | 4 | |
| β-strand | 17-22 | 6 | 1 |
| β-strand | 25-32 | 8 | 1 |
| β-strand | 35-39 | 5 | 1 |
| α-helix | 40-43 | 4 | |
| α-helix | 48-50 | 3 | |
| α-helix | 54-59 | 6 | |
| α-helix | 63-65 | 3 | |
| β-strand | 66-70 | 5 | 1 |
| β-strand | 73-75 | 3 | 1 |
| β-strand | 77-83 | 7 | 1 |
| β-strand | 86-91 | 6 | 1 |
| α-helix | 98-99 | 2 | |
| β-strand | 100-103 | 4 | 2 |
| α-helix | 105-107 | 3 | |
| β-strand | 111-118 | 8 | 2 |
| β-strand | 121-129 | 9 | 2 |
| β-strand | 136 | 1 | 2 |
| β-strand | 148-153 | 6 | 2 |
| β-strand | 156-166 | 11 | 2 |
| β-strand | 172-175 | 4 | 2 |
| α-helix | 180 | 1 | |
| β-strand | 181 | 1 | 2 |
| β-strand | 199 | 1 | 3 |
| α-helix | 201-214 | 14 | |
| α-helix | 227-236 | 10 | |
| β-strand | 239 | 1 | 3 |
| α-helix | 240-242 | 3 | |
| α-helix | 244-249 | 6 | |
| α-helix | 251-257 | 7 | |
| α-helix | 261-274 | 14 | |
| β-strand | 281 | 1 | 4 |
| β-strand | 284 | 1 | 4 |
| α-helix | 293-300 | 8 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| 3C-like proteinase | A | protein | 303 | SARS coronavirus | P0C6U8 |
>4MDS_1 3C-like proteinase (chains A) SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIR KSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNG SPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGK FYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYE PLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC SGA
| ID | Name | Formula | Copies |
|---|---|---|---|
| 23H | N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-… | C28 H33 N7 O3 | 1 |
Water and common crystallization additives (DMS) are not listed.
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding. Turlington, M., Chun, A., Tomar, S. et al. Bioorg Med Chem Lett (2013) 23:6172-6177. DOI 10.1016/j.bmcl.2013.08.112 · PubMed
Other PDB entries of the same protein (UniProt P0C6U8), best resolution first:
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