4COE
Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
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 | 10775.7 | 2 | UniProt (P03366) Pfam (PF00077) | HUMAN IMMUNODEFICIENCY VIRUS | PR, RETROPEPSIN |
| 2 | C, E, F (A, B) | CHLORIDE ION | non-polymer | 35.5 | 3 | Chemie (CL) | |||
| 3 | D (A) | methyl {(2S)-1-[2-(biphenyl-4-ylmethyl)-2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | non-polymer | 754.0 | 1 | Chemie (M17) | |||
| 4 | G, H (A, B) | water | water | 18.0 | 277 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 99 (UniProt: P03366)
| PDB | External Database | Details |
|---|---|---|
| Pro 63 | Leu 563 | engineered mutation |
| Thr 82 | Val 582 | engineered mutation |
| Val 84 | Ile 584 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 21551.3 | |
| Non-Polymers* | Number of molecules | 4 |
| Total formula weight | 860.3 | |
| All* | Total formula weight | 22411.6 |
