MolNFT v1 · #69432 · protein
1.8 ångström resolution crystal structure of enoyl-CoA hydratase from bacillus anthracis.
3KQF · Enoyl-CoA HYDRATASE/ISOMERASE family protein: “1.8 ångström resolution crystal structure of enoyl-CoA hydratase from bacillus anthracis.”. X-ray diffraction, 2 ligands (CA, CL), 20 pockets (best druggability 0.90). MolNFT v1 #69432…
- PDB
- 3KQF
- Type
- protein
- Length
- 1,553 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE family protein
- EC
- 4.2.1.17
- UniProt
- Q81Q82
- Ligands
- CA, CL
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, E, F | Enoyl-CoA HYDRATASE/ISOMERASE family protein (EC 4.2.1.17) | protein | 259 | 53% helix, 16% strand | Q81Q82 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE family protein (EC 4.2.1.17) | protein | 258 | 54% helix, 17% strand | Q81Q82 |
Ligands and binding sites
- CA · Calcium ion · metal · 5 copies · chains A, D, E, B, F
- CL · Chloride ion · ion · 2 copies · chains E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 962 | 0.90 | 0.93 | 154 | CA |
| 2 | 163 | 0.77 | 0.94 | 30 | empty |
| 3 | 154 | 0.76 | 0.93 | 28 | empty |
| 4 | 151 | 0.75 | 0.93 | 28 | empty |
| 5 | 322 | 0.73 | 0.85 | 49 | empty |
Interfaces
15 interfaces between chains.
- B–C · 1986 Ų buried · 26 hydrogen bonds · protein-protein
- E–F · 1976 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 1921 Ų buried · 25 hydrogen bonds · protein-protein
- D–F · 1896 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1893 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 modified (engineered).
Compared structures
- 3KQF · 1.8 Angstrom Resolution Crystal Structure of Enoyl-CoA Hydratase from Bacillus anthracis. · 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 Q81Q82
- Elsewhere: RCSB PDB 3KQF · PDBe 3KQF · UniProt Q81Q82
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