MolNFT v1 · #50204 · protein
The discovery of 2-anilinothiazolones as 11BETA-HSD1 inhibitors
2RBE · Corticosteroid 11-beta-dehydrogenase isozyme 1: “The discovery of 2-anilinothiazolones as 11BETA-HSD1 inhibitors”. X-ray diffraction, 2 ligands (ZMG, NDP), 12 pockets (best druggability 0.85). MolNFT v1 #50204 on GenesisL1: 3D…
- PDB
- 2RBE
- Type
- protein
- Length
- 1,030 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
- ZMG, NDP
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 259 | 52% helix, 16% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 255 | 53% helix, 16% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 255 | 53% helix, 16% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 261 | 52% helix, 16% strand | P28845 |
Ligands and binding sites
- ZMG · (5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one · ligand · 4 copies · chains A, B, C, D
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 798 | 0.85 | 0.88 | 74 | ZMG, NDP |
| 2 | 590 | 0.84 | 0.89 | 53 | ZMG, NDP |
| 3 | 648 | 0.83 | 0.88 | 66 | ZMG, NDP |
| 4 | 598 | 0.82 | 0.87 | 55 | ZMG, NDP |
| 5 | 1001 | 0.81 | 0.82 | 74 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2427 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 2344 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 425 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 188 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 60 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2RBE · The discovery of 2-anilinothiazolones as 11beta-HSD1 inhibitors · the same entry in another collection · chain D against D, 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 C 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 2RBE · PDBe 2RBE · UniProt P28845
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