MolNFT v1 · #74213 · protein
Crystal structure of 11BETA-hydroxysteroid dehydrogenase-1 (11B-HSD1) in complex with diarylsulfone inhibitor
3OQ1 · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Crystal structure of 11BETA-hydroxysteroid dehydrogenase-1 (11B-HSD1) in complex with diarylsulfone inhibitor”. X-ray diffraction, 2 ligands (NAP, 3OQ), 16 pockets (best druggability…
- PDB
- 3OQ1
- Type
- protein
- Length
- 1,058 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, 3OQ
- Pockets
- 16 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 261 | 48% helix, 13% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 267 | 49% helix, 15% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 269 | 49% helix, 14% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- 3OQ · 3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile · ligand · 4 copies · chains B, C, A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 637 | 0.85 | 0.89 | 55 | NAP, 3OQ |
| 2 | 1123 | 0.84 | 0.85 | 116 | 3OQ, NAP |
| 3 | 597 | 0.83 | 0.88 | 54 | 3OQ, NAP |
| 4 | 810 | 0.82 | 0.85 | 65 | NAP, 3OQ |
| 5 | 527 | 0.76 | 0.83 | 59 | empty |
Interfaces
6 interfaces between chains.
- B–C · 2921 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 2296 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 456 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 353 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 91 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3OQ1 · Crystal Structure of 11beta-Hydroxysteroid Dehydrogenase-1 (11b-HSD1) in Complex with… · 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 0.98
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 3OQ1 · PDBe 3OQ1 · UniProt P28845
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