MolNFT v1 · #121188 · protein
Crystal structure of AKR1C3 complexed with octyl gallate
5HNU · Aldo-keto reductase family 1 member C3: “Crystal structure of AKR1C3 complexed with octyl gallate”. X-ray diffraction, 2 ligands (NAP, 65D), 9 pockets (best druggability 0.80). MolNFT v1 #121188 on GenesisL1: 3D structure, binding…
- PDB
- 5HNU
- Type
- protein
- Length
- 630 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, 65D
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Aldo-keto reductase family 1 member C3 (EC 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 | 315 | 40% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, C
- 65D · octyl 3,4,5-trihydroxybenzoate · ligand · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.80 | 0.85 | 55 | NAP |
| 2 | 629 | 0.78 | 0.83 | 53 | 65D, NAP |
| 3 | 259 | 0.57 | 0.78 | 34 | empty |
| 4 | 53 | 0.43 | 0.83 | 16 | empty |
| 5 | 125 | 0.40 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–C · 551 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5HNU · Crystal Structure of AKR1C3 complexed with octyl gallate · 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 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 P42330
- Elsewhere: RCSB PDB 5HNU · PDBe 5HNU · UniProt P42330
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