Research workbench
Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid
Analyse Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6F2U
- Type
- protein
- Length
- 628 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.-.-.-, 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, CJ2
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldo-keto reductase family 1 member C3 (EC 1.-.-.-, 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20) | protein | 314 | 41% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CJ2 · 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 639 | 0.80 | 0.85 | 57 | NAP, CJ2 |
| 2 | 701 | 0.79 | 0.83 | 60 | NAP, CJ2 |
| 3 | 984 | 0.69 | 0.74 | 66 | empty |
| 4 | 50 | 0.28 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 142 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6F2U · Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the… · the same entry in another collection · chain A against A, TM-score 1.00
- P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · 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 P42330
- Elsewhere: RCSB PDB 6F2U · PDBe 6F2U · UniProt P42330
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