MolNFT v1 · #143161 · protein
Aspergillus fumigatus cytosolic thiolase in complex with two tetrahedral reaction intermediates and ammonium ions
6ARE · Acetyl-CoA acetyltransferase, acetylated enzyme: “Aspergillus fumigatus cytosolic thiolase in complex with two tetrahedral reaction intermediates and ammonium…”. X-ray diffraction, 4 ligands (COA, ACO, NH4), 10 pockets (best…
- PDB
- 6ARE
- Type
- protein
- Length
- 1,588 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA acetyltransferase, acetylated enzyme; Acetyl-CoA acetyltransferase
- EC
- 2.3.1.9
- UniProt
- Q4WCL5
- Ligands
- COA, ACO, NH4, CL
- Pockets
- 10 · best druggability 0.60
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA acetyltransferase, acetylated enzyme (EC 2.3.1.9) | protein | 399 | 38% helix, 24% strand | Q4WCL5 |
| B | Acetyl-CoA acetyltransferase, acetylated enzyme (EC 2.3.1.9) | protein | 397 | 40% helix, 24% strand | Q4WCL5 |
| C | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 394 | 40% helix, 24% strand | Q4WCL5 |
| D | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 398 | 39% helix, 23% strand | Q4WCL5 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 3 copies · chains A, D, B, C
- ACO · Acetyl coenzyme *A · ligand · chains B, C
- NH4 · Ammonium ion · ion · 10 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 194 | 0.60 | 0.81 | 32 | ACT, NH4, ACO |
| 2 | 253 | 0.60 | 0.79 | 36 | COA, NH4 |
| 3 | 258 | 0.59 | 0.78 | 34 | COA |
| 4 | 167 | 0.57 | 0.81 | 37 | COA, ACT, NH4 |
| 5 | 153 | 0.48 | 0.77 | 22 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2682 Ų buried · 50 hydrogen bonds · protein-protein
- C–D · 2667 Ų buried · 47 hydrogen bonds · protein-protein
- A–D · 812 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 803 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 380 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 modified (additive adduct, acetylation).
Compared structures
- 6ARE · Aspergillus fumigatus Cytosolic Thiolase in complex with two tetrahedral reaction… · 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 Q4WCL5
- Elsewhere: RCSB PDB 6ARE · PDBe 6ARE · UniProt Q4WCL5
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