MolNFT v1 · #164781 · protein
Trypanothione reductase from leismania infantum in complex with TRL149
6T95: “Trypanothione reductase from leismania infantum in complex with TRL149”. X-ray diffraction, 3 ligands (FAD, MWT, SO4), 3 pockets (best druggability 0.78). MolNFT v1 #164781 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6T95
- Type
- protein
- Length
- 489 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypanothione reductase
- EC
- 1.8.1.12
- UniProt
- A4HSF7
- Ligands
- FAD, MWT, SO4
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase (EC 1.8.1.12) | protein | 489 | 32% helix, 27% strand | A4HSF7 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- MWT · 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one · ligand · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- GOL · Glycerol · additive · 6 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 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 | 941 | 0.78 | 0.80 | 107 | FAD, GOL, SO4 |
| 2 | 119 | 0.40 | 0.75 | 21 | empty |
| 3 | 69 | 0.33 | 0.75 | 15 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6T95 · Trypanothione Reductase from Leismania infantum in complex with 4a · 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 6T95 · PDBe 6T95 · UniProt A4HSF7
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