3AO1
Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase
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) | POL polyprotein | polymer | 163 | 17802.2 | 2 | UniProt (Q72498) Pfam (PF00665) | Human immunodeficiency virus 1 | |
| 2 | C, D, H, I (A, B) | CADMIUM ION | non-polymer | 112.4 | 4 | Chemie (CD) | |||
| 3 | E (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 4 | F, G, J (A, B) | 1,3-benzodioxol-5-ol | non-polymer | 138.1 | 3 | Chemie (BZX) | |||
| 5 | K, L (A, B) | water | water | 18.0 | 72 | Chemie (HOH) |
Sequence modifications
A, B: 50 - 212 (UniProt: Q72498)
| PDB | External Database | Details |
|---|---|---|
| Ser 56 | Cys 771 | engineered mutation |
| Asp 131 | Trp 846 | engineered mutation |
| Asp 139 | Phe 854 | engineered mutation |
| His 185 | Phe 900 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 35604.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 960.1 | |
| All* | Total formula weight | 36564.4 |
