9ATG
Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A | 3C-like proteinase nsp5 | polymer | 313 | 34314.2 | 1 | UniProt (K9N638) In PDB | Middle East respiratory syndrome-related coronavirus | 3CL-PRO,3CLp,nsp5 |
2 | A | (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 662.7 | 1 | Chemie (A1AGT) | |||
3 | A | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | non-polymer | 662.7 | 1 | Chemie (A1AGS) | |||
4 | water | water | 18.0 | 165 | Chemie (HOH) |
Sequence modifications
A: 1 - 306 (UniProt: K9N638)
PDB | External Database | Details |
---|---|---|
Met -6 | - | expression tag |
His -5 | - | expression tag |
His -4 | - | expression tag |
His -3 | - | expression tag |
His -2 | - | expression tag |
His -1 | - | expression tag |
His 0 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 1 |
Total formula weight | 34314.2 | |
Non-Polymers* | Number of molecules | 2 |
Total formula weight | 1325.3 | |
All* | Total formula weight | 35639.6 |