MolNFT v1 · #27791 · protein
Crystal structure of the interface closed conformation of 11B- hydroxysteroid dehydrogenase isozyme 1
1XU9 · Corticosteroid 11-beta-dehydrogenase, isozyme 1: “Crystal structure of the interface closed conformation of 11B- hydroxysteroid dehydrogenase isozyme 1”. X-ray diffraction, 2 ligands (NDP, CPS), 12 pockets (best druggability 0.86).…
- PDB
- 1XU9
- Type
- protein
- Length
- 1,055 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
- NDP, CPS
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 269 | 54% helix, 15% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 270 | 51% helix, 15% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 258 | 52% helix, 16% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 258 | 53% helix, 16% strand | P28845 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 4 copies · chains A, B, D, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
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 | 590 | 0.86 | 0.91 | 90 | empty |
| 2 | 857 | 0.85 | 0.87 | 69 | NDP, CPS, MES |
| 3 | 765 | 0.84 | 0.87 | 67 | NDP, CPS |
| 4 | 694 | 0.79 | 0.83 | 57 | NDP, CPS |
| 5 | 670 | 0.78 | 0.83 | 54 | NDP, CPS |
Interfaces
6 interfaces between chains.
- A–B · 2626 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 1978 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 580 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 492 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 90 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1XU9 · Crystal Structure of the Interface Closed Conformation of 11b-hydroxysteroid… · 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 D 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 1XU9 · PDBe 1XU9 · UniProt P28845
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