MolNFT v1 · #172872 · protein
Structure of the acyltransferase domain of mycocerosic acid synthase from mycobacterium tuberculosis
7AGP: “Structure of the acyltransferase domain of mycocerosic acid synthase from mycobacterium tuberculosis”. X-ray diffraction, 10 pockets (best druggability 0.67). MolNFT v1 #172872 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7AGP
- Type
- protein
- Length
- 861 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
- Pockets
- 10 · best druggability 0.67
Structure
x-ray diffraction · 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 | 429 | 45% helix, 13% strand | Q02251 |
| B | Mycocerosic acid synthase (EC 2.3.1.111) | protein | 432 | 47% helix, 13% strand | Q02251 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 362 | 0.67 | 0.81 | 41 | empty |
| 2 | 379 | 0.65 | 0.79 | 37 | EDO |
| 3 | 136 | 0.59 | 0.84 | 29 | empty |
| 4 | 160 | 0.45 | 0.76 | 26 | empty |
| 5 | 133 | 0.42 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 492 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7AGP · 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 7AGP · PDBe 7AGP · UniProt Q02251
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