MolNFT v1 · #143174 · protein
Aspergillus fumigatus cytosolic thiolase: apo enzyme in complex with cesium ions
6ARR · Acetyl-CoA acetyltransferase: “Aspergillus fumigatus cytosolic thiolase: apo enzyme in complex with cesium ions”. X-ray diffraction, 2 ligands (CS, CL), 14 pockets (best druggability 0.57). MolNFT v1 #143174 on GenesisL1: 3D…
- PDB
- 6ARR
- Type
- protein
- Length
- 1,582 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
- Q4WCL5
- Ligands
- CS, CL
- Pockets
- 14 · best druggability 0.57
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 395 | 39% helix, 23% strand | Q4WCL5 |
| B | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 396 | 39% helix, 23% strand | Q4WCL5 |
| C | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 396 | 39% helix, 24% strand | Q4WCL5 |
| D | Acetyl-CoA acetyltransferase (EC 2.3.1.9) | protein | 395 | 39% helix, 23% strand | Q4WCL5 |
Ligands and binding sites
- CS · Cesium ion · metal · 15 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 3 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.57 | 0.78 | 31 | GOL, CS |
| 2 | 212 | 0.56 | 0.78 | 35 | GOL, CS |
| 3 | 197 | 0.55 | 0.79 | 31 | CS |
| 4 | 180 | 0.53 | 0.78 | 34 | CS |
| 5 | 152 | 0.49 | 0.78 | 24 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2714 Ų buried · 53 hydrogen bonds · protein-protein
- C–D · 2674 Ų buried · 49 hydrogen bonds · protein-protein
- A–D · 805 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 796 Ų buried · 11 hydrogen bonds · protein-protein
- B–D · 384 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6ARR · Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with cesium ions · 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 6ARR · PDBe 6ARR · UniProt Q4WCL5
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