3ZT4
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 | 6 | Chemie (SO4) | |||
3 | A, B | ACETIC ACID | non-polymer | 60.1 | 2 | Chemie (ACY) | |||
4 | A | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
5 | A, B | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID | non-polymer | 308.3 | 4 | Chemie (ZT2) | |||
6 | water | water | 18.0 | 103 | 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 | 1991.7 | |
All* | Total formula weight | 38783.4 |