3ZT1
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 | INTEGRASE | polymer | 167 | 18395.8 | 2 | UniProt (Q76353) Pfam (PF00665) UniProt (by SIFTS) (P12497) In PDB | HUMAN IMMUNODEFICIENCY VIRUS | |
2 | A, B | SULFATE ION | non-polymer | 96.1 | 7 | Chemie (SO4) | |||
3 | A, B | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
4 | A, B | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM | non-polymer | 449.5 | 2 | Chemie (OM1) | |||
5 | B | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
6 | water | water | 18.0 | 121 | 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 | 13 |
Total formula weight | 1816.6 | |
All* | Total formula weight | 38608.3 |