Research workbench
Crystal structure of the essential mycobacterium tuberculosis phosphopantetheinyl transferase pptt, solved as a fusion protein with maltose binding protein
Analyse Crystal structure of the essential mycobacterium tuberculosis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QVH
- Type
- protein
- Length
- 1,191 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding periplasmic protein, 4'-phosphopantetheinyl transferase chimera
- UniProt
- P0AEX9, O33336
- Ligands
- COA, GLC, MG
- Pockets
- 15 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic protein, 4'-phosphopantetheinyl transferase chimera | protein | 596 | 40% helix, 24% strand | P0AEX9, O33336 |
| B | Maltose-binding periplasmic protein, 4'-phosphopantetheinyl transferase chimera | protein | 595 | 41% helix, 23% strand | P0AEX9, O33336 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
- FLC · Citrate anion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 87 | 0.75 | 0.98 | 31 | empty |
| 2 | 89 | 0.74 | 0.97 | 31 | empty |
| 3 | 440 | 0.72 | 0.82 | 47 | GLC |
| 4 | 392 | 0.70 | 0.82 | 40 | GLC |
| 5 | 289 | 0.59 | 0.78 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 790 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4QVH · Crystal structure of the essential Mycobacterium tuberculosis phosphopantetheinyl… · the same entry in another collection · chain A against A, TM-score 1.00
- O33336 · AlphaFold monomer V2.0 prediction for 4'-phosphopantetheinyl transferase pptt (O33336) · a predicted model of the same protein · chain B against A, TM-score 0.38
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 P0AEX9
- Every structure of UniProt O33336
- Elsewhere: RCSB PDB 4QVH · PDBe 4QVH · UniProt P0AEX9 · UniProt O33336
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