MolNFT v1 · #60114 · protein
Crystal structure of the gaf domain from acinetobacter phosphoenolpyruvate-protein phosphotransferase
3CI6: “Crystal structure of the gaf domain from acinetobacter phosphoenolpyruvate-protein phosphotransferase”. X-ray diffraction, 1 ligand (P4G), 5 pockets (best druggability 0.39). MolNFT v1 #60114 on GenesisL1: 3D structure, binding…
- PDB
- 3CI6
- Type
- protein
- Length
- 324 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate-protein phosphotransferase
- EC
- 2.7.3.9
- UniProt
- Q6FEW8
- Ligands
- P4G
- Pockets
- 5 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoenolpyruvate-protein phosphotransferase (EC 2.7.3.9) | protein | 158 | 44% helix, 26% strand | Q6FEW8 |
| B | Phosphoenolpyruvate-protein phosphotransferase (EC 2.7.3.9) | protein | 166 | 42% helix, 25% strand | Q6FEW8 |
Ligands and binding sites
- P4G · 1-ethoxy-2-(2-ethoxyethoxy)ethane · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 88 | 0.39 | 0.77 | 17 | empty |
| 2 | 58 | 0.36 | 0.78 | 10 | empty |
| 3 | 89 | 0.35 | 0.75 | 14 | P4G |
| 4 | 58 | 0.30 | 0.74 | 16 | empty |
| 5 | 56 | 0.29 | 0.74 | 12 | P4G |
Interfaces
1 interface between chains.
- A–B · 1578 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 3CI6 · Crystal structure of the GAF domain from Acinetobacter phosphoenolpyruvate-protein… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q6FEW8
- Elsewhere: RCSB PDB 3CI6 · PDBe 3CI6 · UniProt Q6FEW8
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