MolNFT v1 · #40265 · protein
Human 11-beta-hydroxysteroid dehydrogenase (HSD1) with NADP and adamantane sulfone inhibitor
2ILT · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Human 11-beta-hydroxysteroid dehydrogenase (HSD1) with NADP and adamantane sulfone inhibitor”. X-ray diffraction, 3 ligands (NAP, NN1, NI), 3 pockets (best druggability 0.81). MolNFT…
- PDB
- 2ILT
- Type
- protein
- Length
- 275 residues
- Chains
- 1
- 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, NN1, NI
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 275 | 51% helix, 14% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- NN1 · 2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2S,3S,5S,7S)-5-(methylsulfonyl)-2-adamantyl]propanamide · ligand · chains A
- NI · Nickel (II) ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 659 | 0.81 | 0.85 | 56 | NAP, NN1 |
| 2 | 132 | 0.45 | 0.77 | 25 | empty |
| 3 | 53 | 0.35 | 0.79 | 14 | empty |
Compared structures
- 2ILT · Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone… · 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 A against A, TM-score 0.95
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 2ILT · PDBe 2ILT · UniProt P28845
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