MolNFT v1 · #75035 · protein
Crystal structure of enoyl-CoA hydratase from bacillus anthracis str. 'ames ancestor'
3PEA · Enoyl-CoA HYDRATASE/ISOMERASE family protein: “Crystal structure of enoyl-CoA hydratase from bacillus anthracis str. 'ames ancestor'”. X-ray diffraction, 14 pockets (best druggability 0.83). MolNFT v1 #75035 on GenesisL1: 3D…
- PDB
- 3PEA
- Type
- protein
- Length
- 1,542 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE family protein
- UniProt
- Q81L70
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, E | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 257 | 53% helix, 16% strand | Q81L70 |
| C | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 258 | 52% helix, 16% strand | Q81L70 |
| F | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 256 | 54% helix, 16% strand | Q81L70 |
Ligands and binding sites
- FLC · Citrate anion · additive · 4 copies · chains A, B, C, D, E, F
- PG4 · Tetraethylene glycol · additive · 4 copies · chains A, C, D, F
- ACT · Acetate ion · additive · 2 copies · chains B, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1056 | 0.83 | 0.84 | 96 | FLC |
| 2 | 1179 | 0.82 | 0.83 | 113 | FLC |
| 3 | 708 | 0.77 | 0.82 | 68 | empty |
| 4 | 197 | 0.62 | 0.82 | 31 | PG4 |
| 5 | 166 | 0.62 | 0.84 | 27 | PG4 |
Interfaces
10 interfaces between chains.
- D–F · 1284 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 1272 Ų buried · 11 hydrogen bonds · protein-protein
- E–F · 1269 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1268 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 1258 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 42 modified (engineered).
Compared structures
- 3PEA · Crystal structure of enoyl-CoA hydratase from Bacillus anthracis str. 'Ames Ancestor' · 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 Q81L70
- Elsewhere: RCSB PDB 3PEA · PDBe 3PEA · UniProt Q81L70
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