MolNFT v1 · #97953 · protein
Crystal structure of 3-hydroxybutylryl-CoA dehydrogenase with acetoacetyl-CoA from clostridium butyricum
4KUH · 3-hydroxybutyryl-CoA dehydrogenase: “Crystal structure of 3-hydroxybutylryl-CoA dehydrogenase with acetoacetyl-CoA from clostridium butyricum”. X-ray diffraction, 1 ligand (CAA), 20 pockets (best druggability 0.73). MolNFT v1 #97953…
- PDB
- 4KUH
- Type
- protein
- Length
- 2,240 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxybutyryl-CoA dehydrogenase
- EC
- 1.1.1.157
- UniProt
- C4IEM5
- Ligands
- CAA
- Pockets
- 20 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | 3-hydroxybutyryl-CoA dehydrogenase (EC 1.1.1.157) | protein | 280 | 53% helix, 15% strand | C4IEM5 |
Ligands and binding sites
- CAA · Acetoacetyl-coenzyme A · ligand · 5 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.73 | 0.99 | 18 | empty |
| 2 | 51 | 0.73 | 1.00 | 18 | empty |
| 3 | 54 | 0.73 | 0.99 | 17 | empty |
| 4 | 51 | 0.71 | 0.99 | 18 | empty |
| 5 | 702 | 0.71 | 0.78 | 74 | empty |
Interfaces
10 interfaces between chains.
- G–H · 1895 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1862 Ų buried · 20 hydrogen bonds · protein-protein
- A–B · 1861 Ų buried · 21 hydrogen bonds · protein-protein
- E–F · 1854 Ų buried · 20 hydrogen bonds · protein-protein
- A–H · 445 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4KUH · Crystal structure of 3-hydroxybutylryl-CoA dehydrogenase with acetoacetyl-CoA from… · 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 C4IEM5
- Elsewhere: RCSB PDB 4KUH · PDBe 4KUH · UniProt C4IEM5
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