MolNFT v1 · #134888 · protein
X-ray structure of wild-type E. COLI acyl-CoA thioesterase I at pH 5
5TIC: “X-ray structure of wild-type E. COLI acyl-CoA thioesterase I at pH 5”. X-ray diffraction, 1 ligand (CL), 4 pockets (best druggability 0.53). MolNFT v1 #134888 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5TIC
- Type
- protein
- Length
- 355 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acyl-CoA thioesterase I
- EC
- 3.1.2.-, 3.1.1.5
- UniProt
- P0ADA1
- Ligands
- CL
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acyl-CoA thioesterase I (EC 3.1.2.-, 3.1.1.5) | protein | 177 | 52% helix, 16% strand | P0ADA1 |
| B | Acyl-CoA thioesterase I (EC 3.1.2.-, 3.1.1.5) | protein | 178 | 51% helix, 15% strand | P0ADA1 |
Ligands and binding sites
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 62 | 0.53 | 0.87 | 19 | empty |
| 2 | 223 | 0.49 | 0.75 | 31 | empty |
| 3 | 122 | 0.38 | 0.74 | 17 | empty |
| 4 | 81 | 0.33 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 260 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5TIC · X-ray structure of wild-type E. coli Acyl-CoA thioesterase I at pH 5 · the same entry in another collection · chain A against A, TM-score 1.00
- P0ADA1 · AlphaFold monomer V2.0 prediction for thioesterase 1/PROTEASE 1/LYSOPHOSPHOLIPASE L1… · a predicted model of the same protein · chain B 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 P0ADA1
- Elsewhere: RCSB PDB 5TIC · PDBe 5TIC · UniProt P0ADA1
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