MolNFT v1 · #73434 · protein
Crystal structure of dimeric KLHXK1 in crystal form III
3O1W · Hexokinase: “Crystal structure of dimeric KLHXK1 in crystal form III”. X-ray diffraction, 1 ligand (PO4), 9 pockets (best druggability 0.67). MolNFT v1 #73434 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3O1W
- Type
- protein
- Length
- 968 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hexokinase
- EC
- 2.7.1.1
- UniProt
- P33284
- Ligands
- PO4
- Pockets
- 9 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hexokinase (EC 2.7.1.1) | protein | 484 | 44% helix, 17% strand | P33284 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 6 copies · chains A, B
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 4 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 628 | 0.67 | 0.77 | 62 | GOL, PO4 |
| 2 | 534 | 0.64 | 0.76 | 62 | GOL, PO4 |
| 3 | 51 | 0.41 | 0.82 | 16 | empty |
| 4 | 110 | 0.37 | 0.74 | 23 | empty |
| 5 | 127 | 0.37 | 0.73 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1845 Ų buried · 33 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (additive adduct).
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 P33284
- Elsewhere: RCSB PDB 3O1W · PDBe 3O1W · UniProt P33284
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