3EKQ
Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)
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) | Protease | polymer | 99 | 10845.8 | 2 | UniProt (P03369) Pfam (PF00077) | HIV-1 M:B_ARV2/SF2 (HIV-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, E (A, B) | PHOSPHATE ION | non-polymer | 95.0 | 2 | Chemie (PO4) | |||
| 4 | F, G (A, B) | water | water | 18.0 | 74 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P03369)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 497 | engineered mutation |
| Ile 10 | Leu 500 | engineered mutation |
| Val 48 | Gly 538 | engineered mutation |
| Val 54 | Ile 544 | engineered mutation |
| Ile 64 | Val 554 | engineered mutation |
| Thr 82 | Val 572 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21691.6 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 860.8 | |
| All* | Total formula weight | 22552.4 |
