Research workbench
Crystal structure of human 11-beta-hydroxysteroid DEHYDROGENASE(HSD1) in complex with NADP and thiazolone inhibitor
Analyse Crystal structure of human 11-beta-hydroxysteroid DEHYDROGENASE(HSD1) in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3BZU
- Type
- protein
- Length
- 1,033 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, A21
- Pockets
- 15 · 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 | 263 | 51% helix, 14% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 262 | 51% helix, 16% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 254 | 53% helix, 16% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 254 | 50% helix, 16% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- A21 · (5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 512 | 0.84 | 0.90 | 48 | NAP, A21 |
| 2 | 594 | 0.83 | 0.88 | 47 | NAP, A21 |
| 3 | 675 | 0.82 | 0.86 | 59 | NAP, A21 |
| 4 | 754 | 0.81 | 0.84 | 68 | NAP, A21 |
| 5 | 503 | 0.76 | 0.84 | 62 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2571 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 2302 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 440 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 403 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 97 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3BZU · Crystal structure of human 11-beta-hydroxysteroid dehydrogenase(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 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 3BZU · PDBe 3BZU · UniProt P28845
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