3IE3
Structural basis for the binding of the anti-cancer compound 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylthio)hexanol (NBDHEX) to human glutathione S-transferases
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | Glutathione S-transferase P | polymer | 209 | 23204.5 | 2 | UniProt (P09211) Pfam (PF02798) Pfam (PF14497) In PDB | Homo sapiens (human) | GST class-pi, GSTP1-1 |
| 2 | A, B | GLUTATHIONE | non-polymer | 307.3 | 2 | Chemie (GSH) | |||
| 3 | A, B | 6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]hexan-1-ol | non-polymer | 297.3 | 2 | Chemie (N11) | |||
| 4 | A, B | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | non-polymer | 195.2 | 2 | Chemie (MES) | |||
| 5 | water | water | 18.0 | 473 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 209 (UniProt: P09211)
| PDB | External Database | Details |
|---|---|---|
| Ala 104 | Ile 105 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 46409.0 | |
| Non-Polymers* | Number of molecules | 6 |
| Total formula weight | 1599.8 | |
| All* | Total formula weight | 48008.8 |
