Research workbench
Crystal structure of murine 11BETA- hydroxysteroiddehydrogenase complexed with 2-[(5R,7S)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3- hydroxyazetidin-1-YL)ETHAN-1-one (bms-816336)
Analyse Crystal structure of murine 11BETA- hydroxysteroiddehydrogenase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5PGZ
- Type
- protein
- Length
- 530 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
- P50172
- Ligands
- NAP, 8KG, SO4
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 265 | 53% helix, 16% strand | P50172 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 8KG · 2-[(5R,7S)-6-hydroxy-2-phenyladamantan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.84 | 0.86 | 59 | NAP, 8KG |
| 2 | 759 | 0.84 | 0.86 | 60 | NAP, 8KG |
| 3 | 87 | 0.50 | 0.82 | 18 | empty |
| 4 | 182 | 0.48 | 0.76 | 25 | empty |
| 5 | 74 | 0.46 | 0.82 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2682 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 5PGZ · Crystal structure of murine 11BETA- hydroxysteroiddehydrogenase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- P50172 · 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 1.00
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 P50172
- Elsewhere: RCSB PDB 5PGZ · PDBe 5PGZ · UniProt P50172
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