MolNFT v1 · #34891 · protein
Enoyl-CoA hydratase complexed with octanoyl-CoA
2DUB · 2-enoyl-CoA hydratase: “Enoyl-CoA hydratase complexed with octanoyl-CoA”. X-ray diffraction, 1 ligand (CO8), 17 pockets (best druggability 0.90). MolNFT v1 #34891 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2DUB
- Type
- protein
- Length
- 1,529 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- P14604
- Ligands
- CO8
- Pockets
- 17 · best druggability 0.90
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | 2-enoyl-CoA hydratase (EC 4.2.1.17) | protein | 254 | 48% helix, 17% strand | P14604 |
| D | 2-enoyl-CoA hydratase (EC 4.2.1.17) | protein | 257 | 50% helix, 17% strand | P14604 |
| E, F | 2-enoyl-CoA hydratase (EC 4.2.1.17) | protein | 255 | 49% helix, 17% strand | P14604 |
Ligands and binding sites
- CO8 · Octanoyl-coenzyme A · ligand · 4 copies · chains A, B, C, E, F, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.90 | 0.91 | 137 | empty |
| 2 | 435 | 0.81 | 0.89 | 81 | empty |
| 3 | 253 | 0.74 | 0.88 | 41 | empty |
| 4 | 356 | 0.73 | 0.84 | 48 | empty |
| 5 | 198 | 0.73 | 0.89 | 40 | empty |
Interfaces
15 interfaces between chains.
- A–B · 2162 Ų buried · 35 hydrogen bonds · protein-protein
- D–F · 2158 Ų buried · 33 hydrogen bonds · protein-protein
- E–F · 2156 Ų buried · 36 hydrogen bonds · protein-protein
- D–E · 2153 Ų buried · 37 hydrogen bonds · protein-protein
- B–C · 2132 Ų buried · 30 hydrogen bonds · protein-protein
Compared structures
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 P14604
- Elsewhere: RCSB PDB 2DUB · PDBe 2DUB · UniProt P14604
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