Research workbench
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013)
Analyse Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6W29
- Type
- protein
- Length
- 545 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.14
- Source
- Trypanosoma cruzi (strain CL Brener)
- Molecule
- Malic enzyme
- UniProt
- Q4DJ68
- Ligands
- SEV
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · resolution 2.14 · 1 distinct chain · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malic enzyme | protein | 545 | 52% helix, 10% strand | Q4DJ68 |
Ligands and binding sites
- SEV · 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl) sulfamoyl]phenyl]benzamide · ligand · chains A
- CIT · Citric acid · additive · chains A
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 848 | 0.78 | 0.81 | 72 | empty |
| 2 | 56 | 0.45 | 0.84 | 17 | empty |
| 3 | 57 | 0.35 | 0.78 | 15 | empty |
| 4 | 75 | 0.33 | 0.75 | 17 | empty |
| 5 | 50 | 0.26 | 0.74 | 16 | EPE |
Compared structures
- 6W29 · Trypanosoma cruzi malic enzyme in complex with inhibitor (MEC013) · 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 Q4DJ68
- Elsewhere: RCSB PDB 6W29 · PDBe 6W29 · UniProt Q4DJ68
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