7RMJ
Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C (A, B, C) | CAPSID PROTEIN P24 | polymer | 231 | 25461.3 | 3 | UniProt (B6DRA0) Pfam (PF00607) Pfam (PF19317) | Human immunodeficiency virus 1 | |
| 2 | D, K, S (A, B, C) | N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide | non-polymer | 934.3 | 3 | Chemie (61F) | |||
| 3 | E, L, M, T, U (A, B, C) | IODIDE ION | non-polymer | 126.9 | 5 | Chemie (IOD) | |||
| 4 | AA, BA, F, G, H... (C, A, B) | CHLORIDE ION | non-polymer | 35.5 | 17 | Chemie (CL) | |||
| 5 | CA, DA, EA (A, B, C) | water | water | 18.0 | 220 | Chemie (HOH) |
Sequence modifications
A, B, C: 1 - 231 (UniProt: B6DRA0)
| PDB | External Database | Details |
|---|---|---|
| Cys 14 | Ala 146 | engineered mutation |
| Cys 45 | Glu 177 | engineered mutation |
| Ala 184 | Trp 316 | engineered mutation |
| Ala 185 | Met 317 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 76383.8 | |
| Non-Polymers* | Number of molecules | 25 |
| Total formula weight | 4040.2 | |
| All* | Total formula weight | 80424.0 |
