3GMD
Structure-based design of 7-Azaindole-pyrrolidines as inhibitors of 11beta-Hydroxysteroid-Dehydrogenase type I
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B, C, D, E... (A, B, C, D, E...) | Corticosteroid 11-beta-dehydrogenase isozyme 1 | polymer | 264 | 28984.9 | 8 | UniProt (P50172) Pfam (PF00106) | Mus musculus (mouse) | 11-beta-hydroxysteroid dehydrogenase 1, 11-beta-HSD1, 11-DH, 11beta-HSD1A |
| 2 | AA, DA, I, K, N... (G, H, A, B, C...) | NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 745.4 | 8 | Chemie (NDP) | |||
| 3 | CA, GA, J, M, Q... (G, H, A, B, C...) | 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine | non-polymer | 346.4 | 8 | Chemie (2M3) | |||
| 4 | BA, EA, FA, L, O... (G, H, B, C, D...) | SULFATE ION | non-polymer | 96.1 | 9 | Chemie (SO4) | |||
| 5 | HA, IA, JA, KA, LA... (A, B, C, D, E...) | water | water | 18.0 | 527 | Chemie (HOH) |
Sequence modifications
A, B, C, D, E, F, G, H: 26 - 289 (UniProt: P50172)
| PDB | External Database | Details |
|---|---|---|
| Val 175 | Met 175 | engineered mutation |
| Tyr 177 | Gln 177 | engineered mutation |
| Val 180 | Ile 180 | engineered mutation |
| Ala 226 | Glu 226 | engineered mutation |
| Val 227 | Ile 227 | engineered mutation |
| Val 231 | Ile 231 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 8 |
| Total formula weight | 231879.5 | |
| Non-Polymers* | Number of molecules | 25 |
| Total formula weight | 9599.3 | |
| All* | Total formula weight | 241478.9 |
