MolNFT v1 · #30823 · protein
Crystal structure analysis of the human glutahione reductase, complexed with gopi
2AAQ · Glutathione reductase: “Crystal structure analysis of the human glutahione reductase, complexed with gopi”. X-ray diffraction, 6 ligands (FAD, AUP, AU), 3 pockets (best druggability 0.78). MolNFT v1 #30823 on GenesisL1: 3D…
- PDB
- 2AAQ
- Type
- protein
- Length
- 461 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutathione reductase
- EC
- 1.8.1.7
- UniProt
- P00390
- Ligands
- FAD, AUP, AU, K, PO4, CL
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutathione reductase (EC 1.8.1.7) | protein | 461 | 33% helix, 26% strand | P00390 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- AUP · 2-(2-phenyl-3-pyridin-2-yl-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl)pyridine · ligand · chains A
- AU · Gold ion · metal · 2 copies · chains A
- K · Potassium ion · metal · chains A
- PO4 · Phosphate ion · ion · 4 copies · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 4 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 | 1170 | 0.78 | 0.79 | 118 | PO4, FAD, GOL |
| 2 | 82 | 0.48 | 0.82 | 18 | empty |
| 3 | 90 | 0.39 | 0.77 | 22 | PO4, K, GOL |
Compared structures
- 2AAQ · Crystal Structure Analysis of the human Glutahione Reductase, complexed with GoPI · the same entry in another collection · chain A against A, TM-score 1.00
- P00390 · AlphaFold monomer V2.0 prediction for glutathione reductase, mitochondrial (P00390) · 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 P00390
- Elsewhere: RCSB PDB 2AAQ · PDBe 2AAQ · UniProt P00390
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