MolNFT v1 · #111713 · protein
11B-hydroxysteroid dehydrogenase type I in complex with inhibitor
4YYZ · Corticosteroid 11-beta-dehydrogenase isozyme 1: “11B-hydroxysteroid dehydrogenase type I in complex with inhibitor”. X-ray diffraction, 2 ligands (NAP, 4JX), 6 pockets (best druggability 0.83). MolNFT v1 #111713 on GenesisL1: 3D…
- PDB
- 4YYZ
- Type
- protein
- Length
- 517 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, 4JX
- Pockets
- 6 · best druggability 0.83
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 | 259 | 53% helix, 14% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 258 | 51% helix, 14% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 4JX · N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide · 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 | 802 | 0.83 | 0.86 | 70 | NAP, 4JX |
| 2 | 735 | 0.83 | 0.86 | 62 | NAP, 4JX |
| 3 | 222 | 0.69 | 0.86 | 50 | empty |
| 4 | 61 | 0.41 | 0.81 | 16 | empty |
| 5 | 54 | 0.35 | 0.79 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2483 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 4YYZ · 11B-hydroxysteroid dehydrogenase type I in complex with inhibitor · 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 0.99
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 4YYZ · PDBe 4YYZ · UniProt P28845
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