3ZT3
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design
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) | INTEGRASE | polymer | 167 | 18395.8 | 2 | UniProt (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497) | HUMAN IMMUNODEFICIENCY VIRUS | |
| 2 | C, D, J, K (A, B) | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
| 3 | E, F, G, L, M... (A, B) | ACETIC ACID | non-polymer | 60.1 | 7 | Chemie (ACY) | |||
| 4 | H (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 5 | I, P (A, B) | 5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID | non-polymer | 310.3 | 2 | Chemie (ZT4) | |||
| 6 | Q, R (A, B) | water | water | 18.0 | 119 | Chemie (HOH) |
Sequence modifications
A, B: 56 - 212 (UniProt: Q76353)
| PDB | External Database | Details |
|---|---|---|
| Met 46 | - | expression tag |
| Gly 47 | - | expression tag |
| Ser 48 | - | expression tag |
| Ser 49 | - | expression tag |
| His 50 | - | expression tag |
| His 51 | - | expression tag |
| His 52 | - | expression tag |
| His 53 | - | expression tag |
| His 54 | - | expression tag |
| His 55 | - | expression tag |
| Ser 56 | Cys 56 | engineered mutation |
| Asp 139 | Phe 139 | engineered mutation |
| His 185 | Phe 185 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 36791.7 | |
| Non-Polymers* | Number of molecules | 14 |
| Total formula weight | 1487.3 | |
| All* | Total formula weight | 38279.0 |
