MolNFT v1 · #48330 · protein
Crystal structure of enoyl-CoA hydrates (GK_1992) from geobacillus kaustophilus HTA426
2PPY · Enoyl-CoA hydratase: “Crystal structure of enoyl-CoA hydrates (GK_1992) from geobacillus kaustophilus HTA426”. X-ray diffraction, 20 pockets (best druggability 0.88). MolNFT v1 #48330 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2PPY
- Type
- protein
- Length
- 1,577 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
- Q5KYF9
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 264 | 50% helix, 18% strand | Q5KYF9 |
| B | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 261 | 52% helix, 18% strand | Q5KYF9 |
| C, F | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 263 | 51% helix, 18% strand | Q5KYF9 |
| E | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 262 | 50% helix, 18% strand | Q5KYF9 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B, C, F, D
- EDO · 1,2-ethanediol · additive · 2 copies · chains C, F, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1082 | 0.88 | 0.89 | 100 | PEG |
| 2 | 524 | 0.84 | 0.91 | 82 | empty |
| 3 | 143 | 0.81 | 0.98 | 39 | empty |
| 4 | 148 | 0.81 | 0.97 | 40 | empty |
| 5 | 144 | 0.80 | 0.97 | 37 | empty |
Interfaces
15 interfaces between chains.
- A–E · 1948 Ų buried · 25 hydrogen bonds · protein-protein
- B–D · 1934 Ų buried · 25 hydrogen bonds · protein-protein
- C–E · 1930 Ų buried · 21 hydrogen bonds · protein-protein
- B–F · 1929 Ų buried · 21 hydrogen bonds · protein-protein
- D–F · 1919 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 modified (engineered).
Compared structures
- 2PPY · Crystal structure of Enoyl-CoA hydrates (gk_1992) from Geobacillus Kaustophilus HTA426 · 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 Q5KYF9
- Elsewhere: RCSB PDB 2PPY · PDBe 2PPY · UniProt Q5KYF9
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