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) PubChem (44341147) PubChem (44302795) PubChem (59964683) PubChem (67631659) PubChem (3000788) PubChem (60787) PubChem (60935) PubChem (3579812) PubChem (59793479) PubChem (118718788) PubChem (59871017) PubChem (59923166) PubChem (66577040) PubChem (67631661) PubChem (126968593) PubChem (129626579) PubChem (134694388) PubChem (86575993) PubChem (140571999) PubChem (15107606) PubChem (90772039) PubChem (441243) PubChem (454468) PubChem (454469) PubChem (454470) PubChem (466470) PubChem (101609863) PubChem (124587484) PubChem (5472919) PubChem (6604589) PubChem (129626581) PubChem (131839596) PubChem (135285682) PubChem (11422480) PubChem (146347457) | |||
| 3 | D, E (A, B) | PHOSPHATE ION | non-polymer | 95.0 | 2 | Chemie (PO4) PubChem (1061) | |||
| 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 |
