2HS1
Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) 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) | HIV-1 Protease | polymer | 99 | 10754.7 | 2 | UniProt (P03368) UniProt (by SIFTS) (P03366) | Human immunodeficiency virus 1 | |
| 2 | C, D, E (A) | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) PubChem (312) | |||
| 3 | F, G (A, B) | (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 | 2 | 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) | |||
| 4 | H (B) | DIMETHYL SULFOXIDE | non-polymer | 78.1 | 1 | Chemie (DMS) PubChem (679) | |||
| 5 | I, J (A, B) | water | water | 18.0 | 258 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P03368)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 506 | engineered mutation |
| Ile 32 | Val 531 | engineered mutation |
| Ile 33 | Leu 532 | engineered mutation |
| Ile 63 | Leu 562 | engineered mutation |
| Ala 67 | Cys 566 | engineered mutation |
| Ala 95 | Cys 594 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21509.4 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1279.8 | |
| All* | Total formula weight | 22789.2 |
