3OK9
Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Protease | polymer | 99 | 10740.7 | 2 | UniProt (P03366) Pfam (PF00077) In PDB | Human immunodeficiency virus 1 (HIV) | Retropepsin, PR |
| 2 | A | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate | non-polymer | 604.7 | 1 | Chemie (G52) | |||
| 3 | A, B | SODIUM ION | non-polymer | 23.0 | 2 | Chemie (NA) | |||
| 4 | A, B | CHLORIDE ION | non-polymer | 35.5 | 6 | Chemie (CL) | |||
| 5 | A, B | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 6 | water | water | 18.0 | 175 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P03366)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 507 | engineered mutation |
| Ile 33 | Val 533 | engineered mutation |
| Ile 63 | Leu 563 | engineered mutation |
| Ala 67 | Cys 567 | engineered mutation |
| Ala 95 | Cys 595 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21481.4 | |
| Non-Polymers* | Number of molecules | 11 |
| Total formula weight | 1047.6 | |
| All* | Total formula weight | 22529.0 |
