Research workbench
Human acyl-CoA thioesterases 4 in complex with undecan-2-one-CoA inhibitor
Analyse Human acyl-CoA thioesterases 4 in complex with undecan-2-one-CoA inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4GAH
- Type
- protein
- Length
- 367 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase superfamily member 4
- EC
- 3.1.2.20
- UniProt
- Q5T1C6
- Ligands
- 0ET
- Pockets
- 2 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase superfamily member 4 (EC 3.1.2.20) | protein | 172 | 23% helix, 39% strand | Q5T1C6 |
| B | Thioesterase superfamily member 4 (EC 3.1.2.20) | protein | 195 | 25% helix, 34% strand | Q5T1C6 |
Ligands and binding sites
- 0ET · [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate · ligand · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 538 | 0.80 | 0.86 | 51 | 0ET |
| 2 | 402 | 0.71 | 0.82 | 42 | 0ET |
Interfaces
1 interface between chains.
- A–B · 1681 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 4GAH · Human acyl-CoA thioesterases 4 in complex with undecan-2-one-CoA inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q5T1C6 · AlphaFold monomer V2.0 prediction for acyl-coenzyme a thioesterase THEM4 (Q5T1C6) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q5T1C6
- Elsewhere: RCSB PDB 4GAH · PDBe 4GAH · UniProt Q5T1C6
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