Research workbench
The crystal structure of enoyl-CoA hydratase from mycobacterium tuberculosis H37RV
Analyse The crystal structure of enoyl-CoA hydratase from mycobacterium tuberculosis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JJT
- Type
- protein
- Length
- 671 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- I6YEH6
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 229 | 50% helix, 18% strand | I6YEH6 |
| B | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 221 | 49% helix, 19% strand | I6YEH6 |
| C | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 221 | 50% helix, 19% strand | I6YEH6 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 770 | 0.84 | 0.87 | 73 | ACT |
| 2 | 81 | 0.62 | 0.89 | 21 | GOL |
| 3 | 224 | 0.57 | 0.79 | 36 | empty |
| 4 | 185 | 0.56 | 0.80 | 28 | empty |
| 5 | 200 | 0.55 | 0.79 | 32 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1273 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1268 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 1231 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 4JJT · The crystal structure of enoyl-CoA hydratase from Mycobacterium tuberculosis H37Rv · 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 I6YEH6
- Elsewhere: RCSB PDB 4JJT · PDBe 4JJT · UniProt I6YEH6
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