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 (A, B) | Pol Polyprotein | polymer | 99 | 10831.8 | 2 | UniProt (P35963) | Human immunodeficiency virus 1 | |
| 2 | C, D, G, H (A, B) | PHOSPHATE ION | non-polymer | 95.0 | 4 | Chemie (PO4) PubChem (1061) | |||
| 3 | E, I (A, B) | ACETATE ION | non-polymer | 59.0 | 2 | Chemie (ACT) PubChem (175) | |||
| 4 | F (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) PubChem (213039) PubChem (23545473) PubChem (44400512) PubChem (44578485) PubChem (52949690) PubChem (58330571) PubChem (60170302) PubChem (70329566) PubChem (66725685) PubChem (3001874) PubChem (6320436) PubChem (6320437) PubChem (89334570) PubChem (89394603) PubChem (102206609) PubChem (6320435) PubChem (101897907) PubChem (125136514) PubChem (102206607) PubChem (102206608) PubChem (118243427) PubChem (118243428) PubChem (118243429) PubChem (125136515) PubChem (129010372) PubChem (131632443) PubChem (131667685) PubChem (134694394) PubChem (137704505) PubChem (137704865) PubChem (138631483) PubChem (138631484) PubChem (138631622) PubChem (144227995) PubChem (145507139) PubChem (147231834) PubChem (156183881) PubChem (156183911) PubChem (171370671) | |||
| 5 | J, K (A, B) | 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 |
