Research workbench
Crystal structure of enoyl-CoA hydratase from mycobacterium tuberculosis
Analyse 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
- 3HE2
- Type
- protein
- Length
- 718 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase ECHA6
- EC
- 4.2.1.17
- UniProt
- P64014
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-CoA hydratase ECHA6 (EC 4.2.1.17) | protein | 240 | 49% helix, 16% strand | P64014 |
| C | Enoyl-CoA hydratase ECHA6 (EC 4.2.1.17) | protein | 238 | 50% helix, 16% strand | P64014 |
Ligands and binding sites
- PGE · Triethylene glycol · additive · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 699 | 0.79 | 0.84 | 53 | empty |
| 2 | 460 | 0.63 | 0.76 | 41 | PGE |
| 3 | 440 | 0.62 | 0.76 | 43 | PGE |
| 4 | 407 | 0.60 | 0.76 | 40 | PGE |
| 5 | 70 | 0.31 | 0.74 | 20 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1428 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1402 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1385 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3HE2 · Crystal structure of enoyl-CoA hydratase from Mycobacterium tuberculosis · 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 P64014
- Elsewhere: RCSB PDB 3HE2 · PDBe 3HE2 · UniProt P64014
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