MolNFT v1 · #86588 · protein
Free-wilson and structural approaches to co-optimising human and rodent isoform potency for 11B-hydroxysteroid dehydrogenase type 1 11B-HSD1 inhibitors
4BB6 · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Free-wilson and structural approaches to co-optimising human and rodent isoform potency for…”. X-ray diffraction, 3 ligands (NAP, HD1, CL), 7 pockets (best druggability 0.84). MolNFT…
- PDB
- 4BB6
- Type
- protein
- Length
- 524 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, HD1, CL
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 266 | 53% helix, 15% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 258 | 55% helix, 16% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- HD1 · 6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 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 | 0.84 | 0.87 | 62 | NAP, HD1 |
| 2 | 913 | 0.82 | 0.83 | 62 | NAP, HD1 |
| 3 | 230 | 0.65 | 0.83 | 52 | empty |
| 4 | 132 | 0.40 | 0.75 | 28 | empty |
| 5 | 54 | 0.39 | 0.81 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2433 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4BB6 · Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency… · 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 B against A, TM-score 0.99
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 4BB6 · PDBe 4BB6 · UniProt P28845
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