MolNFT v1 · #159118 · protein
Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(pyrrolidin-1-YL)CYCLOHEXYL]-1, 3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-YL]METHYL}-1H-indole
6OEY: “Crystal structure of trypanothione reductase from trypanosoma brucei in complex with inhibitor…”. X-ray diffraction, 3 ligands (M9S, FAD, SO4), 4 pockets (best druggability 0.85). MolNFT v1 #159118 on GenesisL1: 3D structure…
- PDB
- 6OEY
- 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
- Q389T8
- Ligands
- M9S, FAD, SO4
- Pockets
- 4 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Trypanothione reductase (EC 1.8.1.12) | protein | 487 | 33% helix, 27% strand | Q389T8 |
| A | Trypanothione reductase (EC 1.8.1.12) | protein | 485 | 34% helix, 28% strand | Q389T8 |
Ligands and binding sites
- M9S · 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole · ligand · 4 copies · chains B, A
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains B, A
- SO4 · Sulfate ion · ion · 3 copies · chains B, A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1144 | 0.85 | 0.86 | 112 | EPE |
| 2 | 815 | 0.80 | 0.83 | 93 | FAD |
| 3 | 852 | 0.80 | 0.83 | 94 | FAD |
| 4 | 272 | 0.63 | 0.81 | 40 | empty |
Interfaces
1 interface between chains.
- B–A · 3288 Ų buried · 35 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6OEY · Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with… · the same entry in another collection · chain B against B, 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 Q389T8
- Elsewhere: RCSB PDB 6OEY · PDBe 6OEY · UniProt Q389T8
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