MolNFT v1 · #151699 · protein
Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 2
6HVI · 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3: “Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 2”. X-ray diffraction, 3 ligands (GV5, POP, F6P), 2 pockets (best druggability 0.83). MolNFT v1 #151699 on…
- PDB
- 6HVI
- Type
- protein
- Length
- 433 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
- EC
- 2.7.1.105, 3.1.3.46
- UniProt
- Q16875
- Ligands
- GV5, POP, F6P
- Pockets
- 2 · best druggability 0.83
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 (EC 2.7.1.105, 3.1.3.46) | protein | 433 | 44% helix, 18% strand | Q16875 |
Ligands and binding sites
- GV5 · 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine · ligand · chains A
- POP · Pyrophosphate 2- · ligand · chains A
- F6P · 6-O-phosphono-beta-D-fructofuranose · ligand · chains A
- FLC · Citrate anion · additive · chains A
- DMS · Dimethyl sulfoxide · 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 | 730 | 0.83 | 0.86 | 87 | GV5, POP, FLC, DMS |
| 2 | 233 | 0.75 | 0.90 | 45 | F6P |
Compared structures
- 6HVI · Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 · 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 6HVI · PDBe 6HVI · UniProt Q16875
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