MolNFT v1 · #27200 · protein
Crystal structure of a phosphotransacetylase from bacillus subtilis in complex with acetylphosphate
1XCO · Phosphate acetyltransferase: “Crystal structure of a phosphotransacetylase from bacillus subtilis in complex with acetylphosphate”. X-ray diffraction, 2 ligands (UVW, SO4), 20 pockets (best druggability 0.76). MolNFT v1 #27200 on…
- PDB
- 1XCO
- Type
- protein
- Length
- 1,943 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphate acetyltransferase
- EC
- 2.3.1.8
- UniProt
- P39646
- Ligands
- UVW, SO4
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E | Phosphate acetyltransferase (EC 2.3.1.8) | protein | 324 | 44% helix, 17% strand | P39646 |
| C, F | Phosphate acetyltransferase (EC 2.3.1.8) | protein | 323 | 44% helix, 17% strand | P39646 |
| D | Phosphate acetyltransferase (EC 2.3.1.8) | protein | 325 | 45% helix, 17% strand | P39646 |
Ligands and binding sites
- UVW · Acetylphosphate · ligand · 23 copies · chains A, B, C, D, E, F
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 575 | 0.76 | 0.83 | 106 | UVW |
| 2 | 1043 | 0.74 | 0.77 | 100 | empty |
| 3 | 301 | 0.70 | 0.84 | 39 | empty |
| 4 | 300 | 0.68 | 0.83 | 38 | empty |
| 5 | 255 | 0.67 | 0.83 | 43 | UVW |
Interfaces
8 interfaces between chains.
- C–D · 1489 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 1489 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 693 Ų buried · 12 hydrogen bonds · protein-protein
- E–F · 671 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 665 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 1XCO · Crystal Structure of a Phosphotransacetylase from Bacillus subtilis in complex with… · the same entry in another collection · chain F against F, TM-score 1.00
- P39646 · AlphaFold monomer V2.0 prediction for phosphate acetyltransferase (P39646) · a predicted model of the same protein · chain C against A, TM-score 0.99
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 P39646
- Elsewhere: RCSB PDB 1XCO · PDBe 1XCO · UniProt P39646
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