Research workbench
Structure of pyruvate dehydrogenase kinase isoform 1 in complex with dichloroacetate (dca)
Analyse Structure of pyruvate dehydrogenase kinase isoform 1 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Q8H
- Type
- protein
- Length
- 365 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- [pyruvate dehydrogenase [lipoamide]] kinase isozyme 1
- EC
- 2.7.11.2
- UniProt
- Q15118
- Ligands
- TF4, K
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | [pyruvate dehydrogenase [lipoamide]] kinase isozyme 1 (EC 2.7.11.2) | protein | 365 | 53% helix, 14% strand | Q15118 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 72 | 0.75 | 0.98 | 15 | TF4 |
| 2 | 418 | 0.63 | 0.77 | 54 | empty |
| 3 | 54 | 0.34 | 0.78 | 15 | empty |
| 4 | 68 | 0.33 | 0.76 | 11 | empty |
Compared structures
- 2Q8H · Structure of pyruvate dehydrogenase kinase isoform 1 in complex with dichloroacetate (DCA) · the same entry in another collection · chain A against A, TM-score 1.00
- Q15118 · AlphaFold monomer V2.0 prediction for [pyruvate dehydrogenase (acetyl-transferring)]… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q15118
- Elsewhere: RCSB PDB 2Q8H · PDBe 2Q8H · UniProt Q15118
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