MolNFT v1 · #65815 · protein
Crystal structure of enoyl-CoA hydratase from mycobacterium tuberculosis
3H81 · Enoyl-CoA hydratase ECHA8: “Crystal structure of enoyl-CoA hydratase from mycobacterium tuberculosis”. X-ray diffraction, 1 ligand (CA), 9 pockets (best druggability 0.79). MolNFT v1 #65815 on GenesisL1: 3D structure, binding sites…
- PDB
- 3H81
- Type
- protein
- Length
- 767 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase ECHA8
- EC
- 4.2.1.17
- UniProt
- P64016
- Ligands
- CA
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 256 | 51% helix, 17% strand | P64016 |
| B | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 53% helix, 18% strand | P64016 |
Ligands and binding sites
- CA · Calcium ion · metal · 3 copies · chains A, C, B
- GOL · Glycerol · additive · 4 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 318 | 0.79 | 0.90 | 45 | CA |
| 2 | 58 | 0.71 | 0.97 | 27 | GOL |
| 3 | 68 | 0.67 | 0.94 | 29 | GOL |
| 4 | 219 | 0.65 | 0.84 | 42 | empty |
| 5 | 236 | 0.65 | 0.83 | 42 | GOL |
Interfaces
3 interfaces between chains.
- B–C · 2183 Ų buried · 30 hydrogen bonds · protein-protein
- A–C · 2175 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 2083 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 3H81 · 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 P64016
- Elsewhere: RCSB PDB 3H81 · PDBe 3H81 · UniProt P64016
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