MolNFT v1 · #89855 · protein
Crystal structure of acetoacetyl-CoA thiolase (THLA2) from clostridium difficile
4E1L · Acetoacetyl-CoA thiolase 2: “Crystal structure of acetoacetyl-CoA thiolase (THLA2) from clostridium difficile”. X-ray diffraction, 1 ligand (IOD), 18 pockets (best druggability 0.86). MolNFT v1 #89855 on GenesisL1: 3D structure…
- PDB
- 4E1L
- Type
- protein
- Length
- 1,499 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetoacetyl-CoA thiolase 2
- EC
- 2.3.1.9
- UniProt
- Q183B0
- Ligands
- IOD
- Pockets
- 18 · best druggability 0.86
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetoacetyl-CoA thiolase 2 (EC 2.3.1.9) | protein | 388 | 39% helix, 24% strand | Q183B0 |
| B | Acetoacetyl-CoA thiolase 2 (EC 2.3.1.9) | protein | 384 | 39% helix, 24% strand | Q183B0 |
| C | Acetoacetyl-CoA thiolase 2 (EC 2.3.1.9) | protein | 363 | 39% helix, 21% strand | Q183B0 |
| D | Acetoacetyl-CoA thiolase 2 (EC 2.3.1.9) | protein | 364 | 38% helix, 23% strand | Q183B0 |
Ligands and binding sites
- IOD · Iodide ion · ion · 57 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 532 | 0.86 | 0.92 | 94 | IOD |
| 2 | 724 | 0.86 | 0.89 | 104 | IOD |
| 3 | 563 | 0.78 | 0.84 | 66 | IOD |
| 4 | 312 | 0.74 | 0.86 | 47 | IOD |
| 5 | 81 | 0.60 | 0.88 | 18 | empty |
Interfaces
5 interfaces between chains.
- A–C · 1827 Ų buried · 27 hydrogen bonds · protein-protein
- B–D · 1704 Ų buried · 25 hydrogen bonds · protein-protein
- B–C · 747 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 649 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 492 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4E1L · Crystal structure of Acetoacetyl-CoA thiolase (thlA2) from Clostridium difficile · 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 Q183B0
- Elsewhere: RCSB PDB 4E1L · PDBe 4E1L · UniProt Q183B0
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