Research workbench
Human 11BETA-hydroxysteroid dehydrogenase type 1 in complex with an orally bioavailable acidic inhibitor AZD4017.
Analyse Human 11BETA-hydroxysteroid dehydrogenase type 1 in complex with an orally… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HFR
- Type
- protein
- Length
- 508 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
- NAP, 14M
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 255 | 54% helix, 16% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 253 | 54% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 14M · {(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 683 | 0.82 | 0.86 | 54 | NAP, 14M |
| 2 | 731 | 0.81 | 0.85 | 58 | NAP, 14M |
| 3 | 155 | 0.71 | 0.90 | 40 | empty |
| 4 | 59 | 0.42 | 0.82 | 17 | empty |
| 5 | 62 | 0.42 | 0.82 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2355 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4HFR · Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable… · 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 4HFR · PDBe 4HFR · UniProt P28845
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