MolNFT v1 · #155280 · protein
Crystal structure of aspergillus fumigatus mitochondrial acetyl-CoA acetyltransferase in complex with CoA
6L2C · Acetyl-CoA-acetyltransferase, putative: “Crystal structure of aspergillus fumigatus mitochondrial acetyl-CoA acetyltransferase in complex with CoA”. X-ray diffraction, 1 ligand (COA), 15 pockets (best druggability 0.64). MolNFT v1…
- PDB
- 6L2C
- Type
- protein
- Length
- 1,597 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA-acetyltransferase, putative
- UniProt
- B0XMC1
- Ligands
- COA
- Pockets
- 15 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA-acetyltransferase, putative | protein | 402 | 36% helix, 25% strand | B0XMC1 |
| B | Acetyl-CoA-acetyltransferase, putative | protein | 399 | 36% helix, 26% strand | B0XMC1 |
| C, D | Acetyl-CoA-acetyltransferase, putative | protein | 398 | 36% helix, 25% strand | B0XMC1 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 287 | 0.64 | 0.81 | 41 | COA |
| 2 | 295 | 0.64 | 0.80 | 41 | COA |
| 3 | 302 | 0.63 | 0.80 | 40 | COA |
| 4 | 269 | 0.60 | 0.78 | 42 | COA |
| 5 | 190 | 0.57 | 0.80 | 32 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2972 Ų buried · 59 hydrogen bonds · protein-protein
- C–D · 2912 Ų buried · 61 hydrogen bonds · protein-protein
- A–C · 668 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 665 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 299 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified, 1 covalent (oxidation, covalent ligand).
Compared structures
- 6L2C · Crystal structure of Aspergillus fumigatus mitochondrial acetyl-CoA acetyltransferase in… · 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 B0XMC1
- Elsewhere: RCSB PDB 6L2C · PDBe 6L2C · UniProt B0XMC1
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