MolNFT v1 · #172877 · protein
Structure of the S726F mutant of acyltransferase domain of mycocerosic acid synthase from mycobacterium tuberculosis acylated with methylmalonyl-coenzyme a
7AGU: “Structure of the S726F mutant of acyltransferase domain of mycocerosic acid synthase from mycobacterium…”. X-ray diffraction, 1 ligand (DXX), 12 pockets (best druggability 0.66). MolNFT v1 #172877 on GenesisL1: 3D structure, binding…
- PDB
- 7AGU
- Type
- protein
- Length
- 854 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mycocerosic acid synthase
- EC
- 2.3.1.111
- UniProt
- Q02251
- Ligands
- DXX
- Pockets
- 12 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Mycocerosic acid synthase (EC 2.3.1.111) | protein | 427 | 46% helix, 13% strand | Q02251 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 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 | 31 | DXX |
| 2 | 383 | 0.63 | 0.77 | 37 | EDO |
| 3 | 93 | 0.57 | 0.86 | 17 | empty |
| 4 | 184 | 0.46 | 0.75 | 25 | empty |
| 5 | 124 | 0.40 | 0.74 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 376 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 7AGU · Structure of the S726F mutant of AcylTransferase domain of Mycocerosic Acid Synthase from… · 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 7AGU · PDBe 7AGU · UniProt Q02251
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