1T7I
The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor.
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Pol Polyprotein | polymer | 99 | 10831.8 | 2 | UniProt (P35963) Pfam (PF00077) In PDB | Human immunodeficiency virus 1 | |
| 2 | A, B | PHOSPHATE ION | non-polymer | 95.0 | 4 | Chemie (PO4) | |||
| 3 | A, B | ACETATE ION | non-polymer | 59.0 | 2 | Chemie (ACT) | |||
| 4 | A | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE | non-polymer | 547.7 | 1 | Chemie (017) | |||
| 5 | water | water | 18.0 | 201 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P35963)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 63 | engineered mutation |
| Arg 14 | Lys 70 | engineered mutation |
| Thr 82 | Val 138 | engineered mutation |
| Val 84 | Ile 140 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21663.5 | |
| Non-Polymers* | Number of molecules | 7 |
| Total formula weight | 1045.6 | |
| All* | Total formula weight | 22709.1 |
