MolNFT v1 · #14266 · protein
Biosynthetic thiolase, C89A mutant, complexed with acetyl coenzyme a
1M3Z · Acetyl-CoA acetyltransferase: “Biosynthetic thiolase, C89A mutant, complexed with acetyl coenzyme a”. X-ray diffraction, 2 ligands (ACO, SO4), 20 pockets (best druggability 0.78). MolNFT v1 #14266 on GenesisL1: 3D structure, binding…
- PDB
- 1M3Z
- 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
- ACO, SO4
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 23% 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, 23% strand | P07097 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 4 copies · chains A, C, D, B
- 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
20 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 113 | 0.78 | 0.98 | 39 | empty |
| 2 | 106 | 0.78 | 0.98 | 37 | empty |
| 3 | 159 | 0.64 | 0.85 | 32 | ACO |
| 4 | 216 | 0.64 | 0.83 | 36 | ACO |
| 5 | 158 | 0.64 | 0.85 | 29 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2648 Ų buried · 66 hydrogen bonds · protein-protein
- A–B · 2638 Ų buried · 69 hydrogen bonds · protein-protein
- B–C · 682 Ų buried · 12 hydrogen bonds · protein-protein
- A–D · 667 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 298 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 1M3Z · Biosynthetic thiolase, C89A mutant, complexed with acetyl coenzyme A · 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 1M3Z · PDBe 1M3Z · UniProt P07097
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