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) | 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) PubChem (441243) PubChem (44341147) PubChem (454468) PubChem (454469) PubChem (454470) PubChem (466470) PubChem (44302795) PubChem (59793479) PubChem (59871017) PubChem (59923166) PubChem (66577040) PubChem (67631661) PubChem (59964683) PubChem (67631659) PubChem (5472919) PubChem (3000788) PubChem (86575993) PubChem (60787) PubChem (60935) PubChem (6604589) PubChem (90772039) PubChem (11422480) PubChem (3579812) PubChem (118718788) PubChem (101609863) PubChem (126968593) PubChem (129626579) PubChem (134694388) PubChem (124587484) PubChem (140571999) PubChem (129626581) PubChem (131839596) PubChem (15107606) PubChem (135285682) PubChem (146347457) | |||
| 3 | D (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) PubChem (923) | |||
| 4 | E (A) | ACETIC ACID | non-polymer | 60.1 | 1 | Chemie (ACY) | |||
| 5 | F (A) | GLYCEROL | non-polymer | 92.1 | 1 | Chemie (GOL) PubChem (753) | |||
| 6 | G (B) | PHOSPHATE ION | non-polymer | 95.0 | 1 | Chemie (PO4) PubChem (1061) | |||
| 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 |
