8BV2
Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Integrase | polymer | 182 | 20139.6 | 1 | UniProt (P12497) Pfam (PF00665) | Human immunodeficiency virus 1 | IN |
| 2 | B (A) | (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | non-polymer | 394.5 | 1 | Chemie (RWR) | |||
| 3 | C (A) | MAGNESIUM ION | non-polymer | 24.3 | 1 | Chemie (MG) | |||
| 4 | D (A) | SULFATE ION | non-polymer | 96.1 | 1 | Chemie (SO4) | |||
| 5 | E (A) | water | water | 18.0 | 102 | Chemie (HOH) |
Sequence modifications
A: 50 - 212 (UniProt: P12497)
| PDB | External Database | Details |
|---|---|---|
| Met 31 | - | initiating methionine |
| Gly 32 | - | expression tag |
| Ser 33 | - | expression tag |
| Ser 34 | - | expression tag |
| His 35 | - | expression tag |
| His 36 | - | expression tag |
| His 37 | - | expression tag |
| His 38 | - | expression tag |
| His 39 | - | expression tag |
| His 40 | - | expression tag |
| Ser 41 | - | expression tag |
| Ser 42 | - | expression tag |
| Gly 43 | - | expression tag |
| Leu 44 | - | expression tag |
| Val 45 | - | expression tag |
| Pro 46 | - | expression tag |
| Arg 47 | - | expression tag |
| Gly 48 | - | expression tag |
| Ser 49 | - | expression tag |
| Val 151 | Ile 1298 | engineered mutation |
| Lys 185 | Phe 1332 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 20139.6 | |
| Non-Polymers* | Number of molecules | 3 |
| Total formula weight | 514.9 | |
| All* | Total formula weight | 20654.5 |
