Research workbench
Crystal structure of 11 beta-HSD1 in complex with SAR184841
Analyse Crystal structure of 11 beta-HSD1 in complex with SAR184841 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HX5
- Type
- protein
- Length
- 1,049 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
- 19V, NDP
- Pockets
- 12 · 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 | 261 | 53% helix, 14% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 264 | 51% helix, 16% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 264 | 52% helix, 14% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 260 | 50% helix, 15% strand | P28845 |
Ligands and binding sites
- 19V · 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 528 | 0.84 | 0.90 | 49 | 19V, NDP |
| 2 | 696 | 0.82 | 0.86 | 69 | 19V, NDP |
| 3 | 649 | 0.82 | 0.87 | 61 | 19V, NDP |
| 4 | 628 | 0.82 | 0.86 | 103 | empty |
| 5 | 720 | 0.81 | 0.85 | 64 | 19V, NDP |
Interfaces
6 interfaces between chains.
- A–B · 2583 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 2490 Ų buried · 24 hydrogen bonds · protein-protein
- B–D · 442 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 375 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 121 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4HX5 · Crystal structure of 11 beta-HSD1 in complex with SAR184841 · 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 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 4HX5 · PDBe 4HX5 · UniProt P28845
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