Research workbench
Crystal structure of enoyl-CoA hydratase (ech) from ralstonia eutropha H16 in complex with NAD
Analyse Crystal structure of enoyl-CoA hydratase (ech) from ralstonia eutropha H16 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6IUN
- Type
- protein
- Length
- 1,384 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/DELTA(3)-cis-DELTA(2)-trans-enoyl-CoA isomerase
- UniProt
- Q0KBG3
- Ligands
- NAD
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B, A | Enoyl-CoA HYDRATASE/DELTA(3)-cis-DELTA(2)-trans-enoyl-CoA isomerase | protein | 692 | 52% helix, 12% strand | Q0KBG3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains B, A
- GOL · Glycerol · additive · 6 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 812 | 0.79 | 0.82 | 61 | GOL, NAD |
| 2 | 793 | 0.77 | 0.81 | 71 | NAD |
| 3 | 687 | 0.74 | 0.80 | 60 | empty |
| 4 | 618 | 0.73 | 0.80 | 42 | empty |
| 5 | 345 | 0.61 | 0.78 | 39 | empty |
Interfaces
1 interface between chains.
- B–A · 813 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6IUN · Crystal structure of enoyl-CoA hydratase (ECH) from Ralstonia eutropha H16 in complex… · the same entry in another collection · chain B against B, 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 Q0KBG3
- Elsewhere: RCSB PDB 6IUN · PDBe 6IUN · UniProt Q0KBG3
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