MolNFT v1 · #23383 · protein
Substrate interactions between trypanothione reductase and N1-glutathionylspermidine disulphide at 0.28-nm resolution
1TYP: “Substrate interactions between trypanothione reductase and N1-glutathionylspermidine disulphide at 0.28-nm…”. X-ray diffraction, 4 ligands (GSH, SPD, FAD), 7 pockets (best druggability 0.86). MolNFT v1 #23383 on GenesisL1: 3D…
- PDB
- 1TYP
- Type
- protein
- Length
- 973 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypanothione reductase
- EC
- 1.6.4.8
- UniProt
- P39040
- Ligands
- GSH, SPD, FAD, NAP
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase (EC 1.6.4.8) | protein | 487 | 33% helix, 28% strand | P39040 |
| B | Trypanothione reductase (EC 1.6.4.8) | protein | 486 | 34% helix, 28% strand | P39040 |
Ligands and binding sites
- GSH · Glutathione · ligand · 4 copies · chains A, B
- SPD · Spermidine · ligand · 4 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 962 | 0.86 | 0.87 | 74 | GSH |
| 2 | 770 | 0.80 | 0.83 | 100 | FAD, NAP |
| 3 | 771 | 0.80 | 0.83 | 97 | FAD, NAP |
| 4 | 203 | 0.60 | 0.82 | 28 | GSH |
| 5 | 150 | 0.47 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 3316 Ų buried · 35 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1TYP · Substrate interactions between trypanothione reductase and N1-glutathionylspermidine… · the same entry in another collection · chain A against A, TM-score 1.00
- P39040 · AlphaFold monomer V2.0 prediction for trypanothione reductase (P39040) · a predicted model of the same protein · chain B 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 P39040
- Elsewhere: RCSB PDB 1TYP · PDBe 1TYP · UniProt P39040
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.