MolNFT v1 · #64033 · protein
Crystal structure of 11B-hydroxysteroid dehydrogenase-1 (11B-HSD1) in complex with piperidyl benzamide inhibitor
3FRJ · Corticosteroid 11-beta-dehydrogenase, isozyme 1: “Crystal structure of 11B-hydroxysteroid dehydrogenase-1 (11B-HSD1) in complex with piperidyl benzamide…”. X-ray diffraction, 2 ligands (NAP, A49), 6 pockets (best druggability 0.82).…
- PDB
- 3FRJ
- Type
- protein
- Length
- 527 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Corticosteroid 11-beta-dehydrogenase, isozyme 1
- EC
- 1.1.1.146
- UniProt
- P28845
- Ligands
- NAP, A49
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 262 | 52% helix, 15% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 265 | 52% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- A49 · N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 782 | 0.82 | 0.85 | 69 | A49, NAP |
| 2 | 764 | 0.81 | 0.84 | 62 | NAP |
| 3 | 290 | 0.72 | 0.86 | 62 | empty |
| 4 | 69 | 0.45 | 0.82 | 14 | empty |
| 5 | 64 | 0.43 | 0.81 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2454 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 3FRJ · Crystal Structure of 11b-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P28845 · AlphaFold monomer V2.0 prediction for corticosteroid 11-beta- dehydrogenase isozyme 1… · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P28845
- Elsewhere: RCSB PDB 3FRJ · PDBe 3FRJ · UniProt P28845
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