3CYX
Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | HIV-1 Protease | polymer | 99 | 10726.6 | 2 | UniProt (P04587) Pfam (PF00077) | Human immunodeficiency virus 1 | Retropepsin, PR |
| 2 | C (A) | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide | non-polymer | 670.8 | 1 | BIRD (PRD_000454) Chemie (ROC) | |||
| 3 | D (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 4 | E (A) | ACETIC ACID | non-polymer | 60.1 | 1 | Chemie (ACY) | |||
| 5 | F (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) | |||
| 6 | G (B) | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) | |||
| 7 | H, I (A, B) | water | water | 18.0 | 240 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P04587)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 507 | SEE REMARK 999 |
| Ile 33 | Leu 533 | SEE REMARK 999 |
| Val 50 | Ile 550 | engineered mutation |
| Ile 63 | Leu 563 | SEE REMARK 999 |
| Ala 67 | Cys 567 | SEE REMARK 999 |
| Ala 95 | Cys 595 | SEE REMARK 999 |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21453.3 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 940.9 | |
| All* | Total formula weight | 22394.2 |
