MolNFT v1 · #101027 · protein
Crystal structure of trypanothione reductase from trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(pyrrolidin-1-YL)CYCLOHEXYL]-1, 3-thiazol-2-yl}-1H-indole)
4NEW · Trypanothione reductase, putative: “Crystal structure of trypanothione reductase from trypanosoma cruzi in complex with inhibitor EP127…”. X-ray diffraction, 2 ligands (FAD, 2JR), 4 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 4NEW
- Type
- protein
- Length
- 482 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trypanothione reductase, putative
- UniProt
- K4E0T9
- Ligands
- FAD, 2JR
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trypanothione reductase, putative | protein | 482 | 32% helix, 26% strand | K4E0T9 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- 2JR · 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole · ligand · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 921 | 0.77 | 0.80 | 105 | FAD |
| 2 | 84 | 0.41 | 0.79 | 15 | empty |
| 3 | 111 | 0.36 | 0.73 | 19 | empty |
| 4 | 66 | 0.29 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 1 cofactor, 1 disulfide (flavinylation, disulfide).
Compared structures
- 4NEW · Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with… · 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 K4E0T9
- Elsewhere: RCSB PDB 4NEW · PDBe 4NEW · UniProt K4E0T9
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