Research workbench
Structure of tr from leishmania infantum in complex with a diarylpirrole-based inhibitor
Analyse Structure of tr from leishmania infantum in complex with a diarylpirrole-based… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4APN
- Type
- protein
- Length
- 976 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
- JV0, FAD, NDP
- Pockets
- 8 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Trypanothione reductase (EC 1.8.1.12) | protein | 488 | 32% helix, 24% strand | A4HSF7 |
Ligands and binding sites
- JV0 · 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine · ligand · 4 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 792 | 0.87 | 0.89 | 74 | empty |
| 2 | 871 | 0.81 | 0.83 | 101 | FAD, NDP |
| 3 | 905 | 0.80 | 0.82 | 103 | FAD, NDP |
| 4 | 88 | 0.49 | 0.83 | 20 | empty |
| 5 | 72 | 0.47 | 0.83 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 3340 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4APN · Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor · 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 4APN · PDBe 4APN · UniProt A4HSF7
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