MolNFT v1 · #40411 · protein
Human 11-beta-hydroxysteroid dehydrogenase (HSD1) with NADP and adamantane ether inhibitor
2IRW · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Human 11-beta-hydroxysteroid dehydrogenase (HSD1) with NADP and adamantane ether inhibitor”. X-ray diffraction, 2 ligands (NAP, NN4), 20 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 2IRW
- Type
- protein
- Length
- 2,098 residues
- Chains
- 8
- 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, NN4
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, F, G, H | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 264 | 52% helix, 16% strand | P28845 |
| C, E | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 257 | 53% helix, 16% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- NN4 · (1S,3R,4S,5S,7S)-4-{[2-(4-methoxyphenoxy)-2-methylpropanoyl]amino}adamantane-1-carboxamide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 606 | 0.84 | 0.89 | 53 | NAP, NN4 |
| 2 | 622 | 0.84 | 0.89 | 56 | NAP, NN4 |
| 3 | 717 | 0.84 | 0.87 | 61 | NAP, NN4 |
| 4 | 707 | 0.84 | 0.87 | 61 | NAP, NN4 |
| 5 | 703 | 0.83 | 0.87 | 65 | NAP, NN4 |
Interfaces
14 interfaces between chains.
- G–H · 2967 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 2956 Ų buried · 23 hydrogen bonds · protein-protein
- E–F · 2654 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 2632 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 474 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2IRW · Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Ether Inhibitor · the same entry in another collection · chain H against H, 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 C 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 2IRW · PDBe 2IRW · UniProt P28845
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