Research workbench
Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis acylated MethylMalonyl-CoenzymeA
Analyse Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AGS
- Type
- protein
- Length
- 857 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.1
- Source
- Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97)
- Molecule
- Mycocerosic acid synthase
- EC
- 2.3.1.111
- UniProt
- Q02251
- Ligands
- DXX
- Pockets
- 9 · best druggability 0.66
Structure
x-ray diffraction · resolution 3.1 · 2 distinct chains · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mycocerosic acid synthase (EC 2.3.1.111) | protein | 427 | 46% helix, 13% strand | Q02251 |
| B | Mycocerosic acid synthase (EC 2.3.1.111) | protein | 430 | 46% helix, 13% strand | Q02251 |
Ligands and binding sites
- DXX · Methylmalonic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 348 | 0.66 | 0.80 | 39 | DXX |
| 2 | 385 | 0.65 | 0.79 | 39 | empty |
| 3 | 130 | 0.61 | 0.85 | 27 | empty |
| 4 | 158 | 0.44 | 0.75 | 23 | empty |
| 5 | 136 | 0.41 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 353 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7AGS · Structure of the acyltransferase domain of mycocerosic acid synthase from mycobacterium… · the same entry in another collection · chain A against A, TM-score 1.00
- Q02251 · AlphaFold monomer V2.0 prediction for mycocerosic acid synthase (Q02251) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 Q02251
- Elsewhere: RCSB PDB 7AGS · PDBe 7AGS · UniProt Q02251
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