4CPX
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 ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[3-[(3~{R},6~{S},10~{Z})-3-oxidanyl-4,7-bis(oxidanylidene)-6-propan-2-yl-5,8-diazabicyclo[11.2.2]heptadeca-1(16),10,13(17),14-tetraen-3-yl]propyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate | non-polymer | 731.9 | 1 | Chemie (J3W) | |||
| 4 | G, H (A, B) | water | water | 18.0 | 270 | 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 | 838.3 | |
| All* | Total formula weight | 22389.6 |
