Research workbench
Crystal structure of predicted acetyltransferase with acetyl-CoA from clostridium acetobutylicum at the resolution 1.9A, northeast structural genomics consortium target CAR165
Analyse Crystal structure of predicted acetyltransferase with acetyl-CoA from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MGD
- Type
- protein
- Length
- 307 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Predicted acetyltransferase
- UniProt
- Q97MN4
- Ligands
- ACO
- Pockets
- 7 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Predicted acetyltransferase | protein | 153 | 37% helix, 25% strand | Q97MN4 |
| B | Predicted acetyltransferase | protein | 154 | 36% helix, 25% strand | Q97MN4 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 213 | 0.65 | 0.84 | 30 | ACO |
| 2 | 223 | 0.62 | 0.82 | 30 | ACO |
| 3 | 61 | 0.52 | 0.86 | 17 | empty |
| 4 | 162 | 0.48 | 0.76 | 22 | empty |
| 5 | 60 | 0.47 | 0.84 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 742 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (engineered).
Compared structures
- 3MGD · Crystal Structure of predicted acetyltransferase with acetyl-CoA from Clostridium… · 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 Q97MN4
- Elsewhere: RCSB PDB 3MGD · PDBe 3MGD · UniProt Q97MN4 · AlphaFold DB Q97MN4
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