6BZ2
Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
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 | 10740.7 | 2 | UniProt (Q5RZ08) Pfam (PF00077) UniProt (by SIFTS) (P03366) | Human immunodeficiency virus 1 | |
| 2 | C (A) | SODIUM ION | non-polymer | 23.0 | 1 | Chemie (NA) | |||
| 3 | D, F (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 4 | E (B) | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate | non-polymer | 706.8 | 1 | Chemie (7OA) | |||
| 5 | G (B) | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
| 6 | H, I (A, B) | water | water | 18.0 | 169 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: Q5RZ08)
| PDB | External Database | Details |
|---|---|---|
| Lys 7 | Gln 7 | engineered mutation |
| Ile 33 | Leu 33 | engineered mutation |
| Ile 63 | Leu 63 | engineered mutation |
| Ala 67 | Cys 67 | engineered mutation |
| Ala 95 | Cys 95 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21481.4 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 859.8 | |
| All* | Total formula weight | 22341.1 |
