MolNFT v1 · #90388 · protein
Activator of the 2-hydroxyisocaproyl-CoA dehydratase from clostridium difficile with bound ADP
4EHT · Activator of 2-hydroxyisocaproyl-CoA dehydratase: “Activator of the 2-hydroxyisocaproyl-CoA dehydratase from clostridium difficile with bound ADP”. X-ray diffraction, 5 ligands (ADP, SF4, MG), 4 pockets (best druggability 0.66).…
- PDB
- 4EHT
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activator of 2-hydroxyisocaproyl-CoA dehydratase
- UniProt
- Q5U925
- Ligands
- ADP, SF4, MG, CL, NH4
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activator of 2-hydroxyisocaproyl-CoA dehydratase | protein | 268 | 44% helix, 20% strand | Q5U925 |
| B | Activator of 2-hydroxyisocaproyl-CoA dehydratase | protein | 260 | 45% helix, 20% strand | Q5U925 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- SF4 · Iron/sulfur cluster · ligand · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A
- NH4 · Ammonium ion · ion · chains B
- ACT · Acetate ion · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.66 | 0.81 | 44 | ADP, MG, NH4 |
| 2 | 302 | 0.66 | 0.82 | 44 | ADP, MG, CL |
| 3 | 107 | 0.42 | 0.77 | 23 | SF4 |
| 4 | 102 | 0.36 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 499 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4EHT · Activator of the 2-Hydroxyisocaproyl-CoA dehydratase from Clostridium difficile with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q5U925 · AlphaFold monomer V2.0 prediction for 2-hydroxyisocaproyl-CoA dehydratase activator… · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q5U925
- Elsewhere: RCSB PDB 4EHT · PDBe 4EHT · UniProt Q5U925
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