MolNFT v1 · #103004 · protein
Human 11BETA-hydroxysteroid dehydrogenase type 1 in complex with AZD8329
4P38 · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Human 11BETA-hydroxysteroid dehydrogenase type 1 in complex with AZD8329”. X-ray diffraction, 3 ligands (NDP, 21T, CL), 8 pockets (best druggability 0.84). MolNFT v1 #103004 on…
- PDB
- 4P38
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- 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, 21T, CL
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 265 | 52% helix, 14% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 263 | 52% helix, 14% strand | P28845 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 21T · 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 722 | 0.84 | 0.87 | 59 | NDP, 21T |
| 2 | 710 | 0.83 | 0.86 | 59 | NDP, 21T |
| 3 | 306 | 0.68 | 0.83 | 56 | empty |
| 4 | 110 | 0.43 | 0.77 | 22 | empty |
| 5 | 57 | 0.41 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2848 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4P38 · Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with AZD8329 · the same entry in another collection · chain A against A, 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 B 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 4P38 · PDBe 4P38 · UniProt P28845
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