8FIU
Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold
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) | HIV-1 capsid | polymer | 232 | 25592.5 | 3 | UniProt (B6DRA0) Pfam (PF00607) Pfam (PF19317) UniProt (by SIFTS) (P12493) | Human immunodeficiency virus 1 | |
| 2 | D, E, F, H, I... (A, B, C) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 7 | Chemie (EDO) | |||
| 3 | G, J, M (A, B, C) | N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | non-polymer | 918.3 | 3 | Chemie (Y05) | |||
| 4 | N, O, P (A, B, C) | water | water | 18.0 | 861 | Chemie (HOH) |
Sequence modifications
A, B, C: 1 - 231 (UniProt: B6DRA0)
| PDB | External Database | Details |
|---|---|---|
| Met 0 | - | initiating methionine |
| Cys 14 | Ala 146 | conflict |
| Cys 45 | Glu 177 | conflict |
| Ala 184 | Trp 316 | conflict |
| Ala 185 | Met 317 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 3 |
| Total formula weight | 76777.4 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 3189.4 | |
| All* | Total formula weight | 79966.8 |
