MolNFT v1 · #66066 · protein
Crystal structure of human 11-beta-hydroxysteroid-dehydrogenase bound to an sulfonyl-piperazine inhibitor
3HFG · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Crystal structure of human 11-beta-hydroxysteroid-dehydrogenase bound to an sulfonyl-piperazine inhibitor”. X-ray diffraction, 2 ligands (17R, NAP), 13 pockets (best druggability…
- PDB
- 3HFG
- Type
- protein
- Length
- 1,026 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
- 17R, NAP
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 258 | 52% helix, 16% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 260 | 52% helix, 15% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 254 | 51% helix, 16% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 254 | 49% helix, 14% strand | P28845 |
Ligands and binding sites
- 17R · (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine · ligand · 4 copies · chains A, B, C, D
- NAP · Nadp 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
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 693 | 0.84 | 0.88 | 54 | 17R, NAP |
| 2 | 747 | 0.82 | 0.85 | 54 | 17R, NAP |
| 3 | 698 | 0.79 | 0.83 | 54 | 17R, NAP |
| 4 | 803 | 0.78 | 0.81 | 58 | 17R, NAP |
| 5 | 237 | 0.72 | 0.88 | 46 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2370 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 2137 Ų buried · 15 hydrogen bonds · protein-protein
- B–D · 480 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 308 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 107 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3HFG · Crystal Structure of Human 11-beta-hydroxysteroid-dehydrogenase Bound to an… · 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 A 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 3HFG · PDBe 3HFG · UniProt P28845
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