MolNFT v1 · #52424 · protein
X ray structure of leishmania infantum trypanothione reductase in complex with antimony and NADPH
2W0H: “X ray structure of leishmania infantum trypanothione reductase in complex with antimony and NADPH”. X-ray diffraction, 4 ligands (FAD, NDP, SB), 7 pockets (best druggability 0.86). MolNFT v1 #52424 on GenesisL1: 3D structure…
- PDB
- 2W0H
- Type
- protein
- Length
- 972 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypanothione reductase
- EC
- 1.8.1.12
- UniProt
- A4HSF7
- Ligands
- FAD, NDP, SB, SO4
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase (EC 1.8.1.12) | protein | 485 | 32% helix, 26% strand | A4HSF7 |
| B | Trypanothione reductase (EC 1.8.1.12) | protein | 487 | 31% helix, 26% strand | A4HSF7 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- SB · Antimony (III) ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 883 | 0.86 | 0.88 | 74 | empty |
| 2 | 822 | 0.81 | 0.84 | 99 | FAD, NDP |
| 3 | 815 | 0.81 | 0.84 | 98 | FAD, NDP |
| 4 | 74 | 0.48 | 0.83 | 19 | empty |
| 5 | 61 | 0.44 | 0.83 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 3330 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 2W0H · X ray structure of Leishmania infantum Trypanothione reductase in complex with antimony… · the same entry in another collection · 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 A4HSF7
- Elsewhere: RCSB PDB 2W0H · PDBe 2W0H · UniProt A4HSF7
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