MolNFT v1 · #59420 · protein
Crystal structure of effector binding domain of central glycolytic gene regulator (cggr) from bacillus subtilis in complex with fructose-6-phosphate
3BXH: “Crystal structure of effector binding domain of central glycolytic gene regulator (cggr) from bacillus…”. X-ray diffraction, 2 ligands (F6P, SCN), 3 pockets (best druggability 0.76). MolNFT v1 #59420 on GenesisL1: 3D structure…
- PDB
- 3BXH
- Type
- protein
- Length
- 501 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Central glycolytic gene regulator
- UniProt
- O32253
- Ligands
- F6P, SCN
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Central glycolytic gene regulator | protein | 248 | 44% helix, 19% strand | O32253 |
| B | Central glycolytic gene regulator | protein | 253 | 46% helix, 19% strand | O32253 |
Ligands and binding sites
- F6P · 6-O-phosphono-beta-D-fructofuranose · ligand · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 668 | 0.76 | 0.81 | 85 | F6P, SCN |
| 2 | 366 | 0.71 | 0.83 | 45 | empty |
| 3 | 130 | 0.65 | 0.88 | 37 | F6P, SCN |
Interfaces
1 interface between chains.
- A–B · 659 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3BXH · Crystal structure of effector binding domain of central glycolytic gene regulator (CggR)… · the same entry in another collection · chain A against A, TM-score 1.00
- O32253 · AlphaFold monomer V2.0 prediction for central glycolytic genes regulator (O32253) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 O32253
- Elsewhere: RCSB PDB 3BXH · PDBe 3BXH · UniProt O32253
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