4BB6
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 (A, B) | CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1 | polymer | 292 | 32485.8 | 2 | UniProt (P28845) Pfam (PF00106) | HOMO SAPIENS (HUMAN) | 11-BETA-HYDROXYSTEROID DEHYDROGENASE 1,11-DH, 11-BETA-HSD1,11B-HYDROXYSTEROID DEHYDROGENASE TYPE 1 |
| 2 | C, F (A, B) | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | non-polymer | 743.4 | 2 | Chemie (NAP) | |||
| 3 | D, G (A, B) | 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide | non-polymer | 444.6 | 2 | Chemie (HD1) | |||
| 4 | E (A) | CHLORIDE ION | non-polymer | 35.5 | 1 | Chemie (CL) | |||
| 5 | H, I (A, B) | water | water | 18.0 | 14 | Chemie (HOH) |
Sequence modifications
A, B: 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 |
| Trp 286 | Met 286 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 64971.7 | |
| Non-Polymers* | Number of molecules | 5 |
| Total formula weight | 2411.5 | |
| All* | Total formula weight | 67383.2 |
