MolNFT v1 · #104059 · protein
Crystal structure of (S)-3-hydroxybutyryl-CoA dehydrogenase PAAH1 in complex with acetoacetyl-CoA
4PZE · 3-hydroxyacyl-CoA dehydrogenase: “Crystal structure of (S)-3-hydroxybutyryl-CoA dehydrogenase PAAH1 in complex with acetoacetyl-CoA”. X-ray diffraction, 1 ligand (CAA), 20 pockets (best druggability 0.81). MolNFT v1 #104059 on…
- PDB
- 4PZE
- Type
- protein
- Length
- 2,547 residues
- Chains
- 9
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxyacyl-CoA dehydrogenase
- EC
- 1.1.1.35
- UniProt
- Q0KEY8
- Ligands
- CAA
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, I | 3-hydroxyacyl-CoA dehydrogenase (EC 1.1.1.35) | protein | 283 | 52% helix, 16% strand | Q0KEY8 |
Ligands and binding sites
- CAA · Acetoacetyl-coenzyme A · ligand · 9 copies · chains A, B, C, D, G, E, F, H, I
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 | 1081 | 0.81 | 0.82 | 103 | empty |
| 2 | 56 | 0.72 | 0.99 | 18 | empty |
| 3 | 63 | 0.71 | 0.97 | 20 | empty |
| 4 | 396 | 0.66 | 0.80 | 68 | CAA |
| 5 | 322 | 0.65 | 0.80 | 35 | CAA |
Interfaces
13 interfaces between chains.
- H–I · 1980 Ų buried · 22 hydrogen bonds · protein-protein
- E–F · 1971 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1969 Ų buried · 16 hydrogen bonds · protein-protein
- D–G · 1958 Ų buried · 23 hydrogen bonds · protein-protein
- B–F · 527 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4PZE · Crystal structure of (S)-3-hydroxybutyryl-CoA dehydrogenase PaaH1 in complex with… · the same entry in another collection · chain H against H, 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 Q0KEY8
- Elsewhere: RCSB PDB 4PZE · PDBe 4PZE · UniProt Q0KEY8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.