MolNFT v1 · #153589 · protein
Crystal structure of OSHXK6-glc-ATP-MG2+ complex
6JJ9 · Hexokinase-6: “Crystal structure of OSHXK6-glc-ATP-MG2+ complex”. X-ray diffraction, 4 ligands (ADP, BGC, MG), 14 pockets (best druggability 0.72). MolNFT v1 #153589 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6JJ9
- Type
- protein
- Length
- 1,395 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hexokinase-6
- EC
- 2.7.1.1
- UniProt
- Q8LQ68
- Ligands
- ADP, BGC, MG, PO4
- Pockets
- 14 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| C, A, E | Hexokinase-6 (EC 2.7.1.1) | protein | 465 | 43% helix, 18% strand | Q8LQ68 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 3 copies · chains C, A, E
- BGC · beta-D-glucopyranose · sugar · 3 copies · chains C, A, E
- MG · Magnesium ion · metal · 3 copies · chains C, A, E
- PO4 · Phosphate ion · ion · 3 copies · chains C, A, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 723 | 0.72 | 0.78 | 78 | empty |
| 2 | 786 | 0.72 | 0.77 | 83 | empty |
| 3 | 402 | 0.69 | 0.81 | 55 | ADP, PO4, MG, BGC |
| 4 | 668 | 0.68 | 0.77 | 67 | empty |
| 5 | 370 | 0.68 | 0.81 | 54 | ADP, PO4, MG, BGC |
Interfaces
3 interfaces between chains.
- C–E · 670 Ų buried · 9 hydrogen bonds · protein-protein
- C–A · 644 Ų buried · 8 hydrogen bonds · protein-protein
- A–E · 623 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
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 Q8LQ68
- Elsewhere: RCSB PDB 6JJ9 · PDBe 6JJ9 · UniProt Q8LQ68
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