MolNFT v1 · #130572 · protein
Crystal structure of 11BETA-HSD1 double mutant (L262R, F278E) complexed with 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3- methoxyazetidin-1-YL)ETHANONE
5PGU · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Crystal structure of 11BETA-HSD1 double mutant (L262R, F278E) complexed with…”. X-ray diffraction, 2 ligands (NAP, 8K4), 16 pockets (best druggability 0.84). MolNFT v1 #130572 on…
- PDB
- 5PGU
- Type
- protein
- Length
- 1,064 residues
- Chains
- 4
- 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, 8K4
- Pockets
- 16 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 14% 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, 13% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 273 | 51% helix, 15% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 266 | 52% helix, 13% strand | P28845 |
| E | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 263 | 52% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, D, E
- 8K4 · 2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone · ligand · 4 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 614 | 0.84 | 0.88 | 53 | NAP, 8K4 |
| 2 | 641 | 0.83 | 0.88 | 58 | NAP, 8K4 |
| 3 | 630 | 0.82 | 0.87 | 54 | NAP, 8K4 |
| 4 | 773 | 0.82 | 0.85 | 75 | NAP, 8K4 |
| 5 | 907 | 0.75 | 0.79 | 122 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2748 Ų buried · 26 hydrogen bonds · protein-protein
- D–E · 2539 Ų buried · 24 hydrogen bonds · protein-protein
- A–D · 476 Ų buried · 2 hydrogen bonds · protein-protein
- B–E · 391 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 118 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5PGU · CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH… · the same entry in another collection · chain E against E, 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 E 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 P28845
- Elsewhere: RCSB PDB 5PGU · PDBe 5PGU · UniProt P28845
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