Research workbench
N-(pyridin-2-yl) arylsulfonamide inhibitors of 11B-hydroxysteroid dehydrogenase type 1: discovery of pf-915275
Analyse N-(pyridin-2-yl) arylsulfonamide inhibitors of 11B-hydroxysteroid dehydrogenase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3G49
- Type
- protein
- Length
- 1,052 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 11-beta-hydroxysteroid dehydrogenase 1
- EC
- 1.1.1.146
- UniProt
- Q6QLL4
- Ligands
- NAP, 3G4
- Pockets
- 14 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 11-beta-hydroxysteroid dehydrogenase 1 (EC 1.1.1.146) | protein | 263 | 51% helix, 16% strand | Q6QLL4 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- 3G4 · 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide · ligand · 2 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 761 | 0.85 | 0.87 | 63 | NAP, 3G4 |
| 2 | 794 | 0.84 | 0.86 | 70 | NAP, 3G4 |
| 3 | 764 | 0.84 | 0.87 | 62 | NAP |
| 4 | 620 | 0.82 | 0.87 | 72 | NAP |
| 5 | 164 | 0.76 | 0.93 | 28 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2782 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 2751 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 444 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 444 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 228 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3G49 · N-(Pyridin-2-yl) Arylsulfonamide Inhibitors of 11b-Hydroxysteroid Dehydrogenase Type 1… · the same entry in another collection · chain D against D, TM-score 1.00
- Q6QLL4 · AlphaFold monomer V2.0 prediction for corticosteroid 11-beta- dehydrogenase isozyme 1… · a predicted model of the same protein · chain D 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 Q6QLL4
- Elsewhere: RCSB PDB 3G49 · PDBe 3G49 · UniProt Q6QLL4
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