MolNFT v1 · #24114 · protein
Crystal structure of medium-chain acyl-CoA dehydrogenase from thermus thermophilus HB8
1UKW: “Crystal structure of medium-chain acyl-CoA dehydrogenase from thermus thermophilus HB8”. X-ray diffraction, 2 ligands (FAD, CO), 7 pockets (best druggability 0.67). MolNFT v1 #24114 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1UKW
- Type
- protein
- Length
- 758 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-CoA dehydrogenase
- EC
- 1.3.99.3
- UniProt
- Q72JJ3
- Ligands
- FAD, CO
- Pockets
- 7 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 59% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Acyl-CoA dehydrogenase (EC 1.3.99.3) | protein | 379 | 59% helix, 16% strand | Q72JJ3 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.67 | 0.80 | 48 | FAD |
| 2 | 362 | 0.67 | 0.81 | 46 | FAD |
| 3 | 226 | 0.52 | 0.76 | 27 | empty |
| 4 | 132 | 0.52 | 0.80 | 23 | empty |
| 5 | 243 | 0.50 | 0.75 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2008 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 1UKW · Crystal structure of medium-chain acyl-CoA dehydrogenase from Thermus thermophilus HB8 · 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 Q72JJ3
- Elsewhere: RCSB PDB 1UKW · PDBe 1UKW · UniProt Q72JJ3
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