MolNFT v1 · #151700 · protein
Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 3
6HVJ · 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3: “Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 3”. X-ray diffraction, 3 ligands (GV8, F6P, PO4), 2 pockets (best druggability 0.81). MolNFT v1 #151700 on…
- PDB
- 6HVJ
- Type
- protein
- Length
- 430 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3
- UniProt
- Q16875
- Ligands
- GV8, F6P, PO4
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3 | protein | 430 | 44% helix, 18% strand | Q16875 |
Ligands and binding sites
- GV8 · 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine · ligand · chains A
- F6P · 6-O-phosphono-beta-D-fructofuranose · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
- FLC · Citrate anion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 714 | 0.81 | 0.85 | 87 | GV8, PO4, FLC |
| 2 | 148 | 0.72 | 0.91 | 33 | F6P |
Compared structures
- 6HVJ · Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 · the same entry in another collection · chain A against A, TM-score 1.00
- Q16875 · AlphaFold monomer V2.0 prediction for 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase… · a predicted model of the same protein · chain A 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 Q16875
- Elsewhere: RCSB PDB 6HVJ · PDBe 6HVJ · UniProt Q16875
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