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MolNFT v1 · #151698 · protein

Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 1

6HVH · 6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3: “Human PFKFB3 in complex with a N-aryl 6-aminoquinoxaline inhibitor 1”. X-ray diffraction, 3 ligands (GV2, POP, F6P), 2 pockets (best druggability 0.82). MolNFT v1 #151698 on…

PDB
6HVH
Type
protein
Length
431 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
GV2, POP, F6P
Pockets
2 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A6-phosphofructo-2-KINASE/FRUCTOSE-2,6-bisphosphatase 3 (EC 2.7.1.105, 3.1.3.46)protein43144% helix, 18% strandQ16875

Ligands and binding sites

  • GV2 · 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide · 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

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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
16850.820.8681GV2, POP, FLC
22100.770.9243F6P

Compared structures

  • 6HVH · Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 · 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

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