MolNFT v1 · #27789 · protein
Crystal structure of the interface open conformation of tetrameric 11B-HSD1
1XU7 · Corticosteroid 11-beta-dehydrogenase, isozyme 1: “Crystal structure of the interface open conformation of tetrameric 11B-HSD1”. X-ray diffraction, 2 ligands (CPS, NDP), 14 pockets (best druggability 0.83). MolNFT v1 #27789 on…
- PDB
- 1XU7
- Type
- protein
- Length
- 1,048 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
- CPS, NDP
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 3 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 | 263 | 54% helix, 14% strand | P28845 |
| B, C | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 262 | 53% helix, 15% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase, isozyme 1 (EC 1.1.1.146) | protein | 261 | 52% helix, 16% strand | P28845 |
Ligands and binding sites
- CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 6 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
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 673 | 0.83 | 0.87 | 62 | NDP, CPS |
| 2 | 670 | 0.83 | 0.87 | 56 | NDP, CPS |
| 3 | 1076 | 0.82 | 0.83 | 95 | CPS, NDP |
| 4 | 749 | 0.81 | 0.84 | 63 | NDP, CPS |
| 5 | 183 | 0.66 | 0.86 | 42 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2385 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 2332 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 187 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 168 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1XU7 · Crystal Structure of the Interface Open Conformation of Tetrameric 11b-HSD1 · 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 0.99
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 1XU7 · PDBe 1XU7 · UniProt P28845
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