MolNFT v1 · #96938 · protein
Crystal structure of enoyl-CoA hydratase from thermoplasma volcanium GSS1
4JYL: “Crystal structure of enoyl-CoA hydratase from thermoplasma volcanium GSS1”. X-ray diffraction, 2 ligands (CL, SO4), 12 pockets (best druggability 0.87). MolNFT v1 #96938 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4JYL
- Type
- protein
- Length
- 1,479 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- Q97CA4
- Ligands
- CL, SO4
- Pockets
- 12 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 54% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 249 | 54% helix, 17% strand | Q97CA4 |
| C, E | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 248 | 54% helix, 17% strand | Q97CA4 |
| D | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 243 | 55% helix, 18% strand | Q97CA4 |
| F | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 242 | 55% helix, 17% strand | Q97CA4 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1057 | 0.87 | 0.88 | 145 | empty |
| 2 | 719 | 0.77 | 0.82 | 64 | SO4 |
| 3 | 600 | 0.76 | 0.82 | 55 | empty |
| 4 | 617 | 0.74 | 0.81 | 52 | empty |
| 5 | 111 | 0.50 | 0.81 | 26 | CL |
Interfaces
15 interfaces between chains.
- A–C · 2175 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 2167 Ų buried · 23 hydrogen bonds · protein-protein
- D–E · 2145 Ų buried · 26 hydrogen bonds · protein-protein
- D–F · 2144 Ų buried · 25 hydrogen bonds · protein-protein
- B–C · 2137 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 60 modified (engineered).
Compared structures
- 4JYL · Crystal structure of enoyl-CoA hydratase from Thermoplasma volcanium GSS1 · 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 Q97CA4
- Elsewhere: RCSB PDB 4JYL · PDBe 4JYL · UniProt Q97CA4
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