Research workbench
Trypanothione reductase from leismania infantum in complex with TRL156
Analyse Trypanothione reductase from leismania infantum in complex with TRL156 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6I7N
- Type
- protein
- Length
- 978 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, H6H, SO4
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase (EC 1.8.1.12) | protein | 490 | 29% helix, 26% strand | A4HSF7 |
| B | Trypanothione reductase (EC 1.8.1.12) | protein | 488 | 31% helix, 26% strand | A4HSF7 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- H6H · ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide · ligand · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 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 | 902 | 0.86 | 0.88 | 99 | empty |
| 2 | 358 | 0.83 | 0.93 | 62 | FAD |
| 3 | 728 | 0.80 | 0.84 | 93 | FAD |
| 4 | 374 | 0.57 | 0.75 | 45 | empty |
| 5 | 50 | 0.41 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 3313 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 6I7N · Trypanothione Reductase from Leismania infantum in complex with TRL156 · 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 6I7N · PDBe 6I7N · UniProt A4HSF7
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