MolNFT v1 · #14200 · protein
Crystal structure of biosynthetic thiolase, C89A mutant, complexed with acetoacetyl-CoA
1M1O · Acetyl-CoA acetyltransferase: “Crystal structure of biosynthetic thiolase, C89A mutant, complexed with acetoacetyl-CoA”. X-ray diffraction, 2 ligands (CAA, SO4), 19 pockets (best druggability 0.79). MolNFT v1 #14200 on GenesisL1: 3D…
- PDB
- 1M1O
- Type
- protein
- Length
- 1,560 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase
- EC
- 2.3.1.9
- UniProt
- P07097
- Ligands
- CAA, SO4
- Pockets
- 19 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 390 | 39% helix, 24% strand | P07097 |
Ligands and binding sites
- CAA · Acetoacetyl-coenzyme A · ligand · 2 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 123 | 0.79 | 0.98 | 38 | empty |
| 2 | 66 | 0.73 | 0.98 | 23 | empty |
| 3 | 145 | 0.64 | 0.86 | 28 | CAA |
| 4 | 152 | 0.63 | 0.85 | 30 | empty |
| 5 | 184 | 0.61 | 0.82 | 29 | CAA |
Interfaces
6 interfaces between chains.
- C–D · 2670 Ų buried · 68 hydrogen bonds · protein-protein
- A–B · 2652 Ų buried · 74 hydrogen bonds · protein-protein
- B–C · 694 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 655 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 308 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1M1O · Crystal structure of biosynthetic thiolase, C89A mutant, complexed with acetoacetyl-CoA · the same entry in another collection · chain A against A, TM-score 1.00
- P07097 · AlphaFold monomer V2.0 prediction for acetyl-CoA acetyltransferase (P07097) · 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 P07097
- Elsewhere: RCSB PDB 1M1O · PDBe 1M1O · UniProt P07097
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