4BB5
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
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 (A, B, C, D) | CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1 | polymer | 292 | 32430.8 | 4 | UniProt (P28845) Pfam (PF00106) | HOMO SAPIENS (HUMAN) | 11B-HYDROXYSTEROID DEHYDROGENASE TYPE 1,BHSD, 11-BETA-HYDROXYSTEROID DEHYDROGENASE 1,11-DH, 11-BETA-HSD1 |
| 2 | E, G, I, K (A, B, C, D) | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 743.4 | 4 | Chemie (NAP) | |||
| 3 | F, H, J, L (A, B, C, D) | 4-cyclopentyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-2-[[(3S)-oxolan-3-yl]amino]pyrimidine-5-carboxamide | non-polymer | 426.6 | 4 | Chemie (HD2) | |||
| 4 | M, N, O, P (A, B, C, D) | water | water | 18.0 | 312 | Chemie (HOH) |
Sequence modifications
A, B, C, D: 1 - 292 (UniProt: P28845)
| PDB | External Database | Details |
|---|---|---|
| Leu 179 | Met 179 | conflict |
| Arg 262 | Leu 262 | conflict |
| Ser 272 | Cys 272 | conflict |
| Glu 278 | Phe 278 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 4 |
| Total formula weight | 129723.3 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 4679.8 | |
| All* | Total formula weight | 134403.1 |
