Structure of PDB 6hvi Chain A Binding Site BS02

Receptor Information

>6hvi Chain A (length=433) Species: 9606 (Homo sapiens)

PLELTQSRVQKIWVPVHRNSPTVIVMVGLPARGKTYISKKLTRYLNWIGV
PTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYL
AKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASN
IMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIK
VIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGR
IGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLP
YEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQ
DLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPL
HTVLKLTPVAYGCRVESIYLNVESVCTHRERSE

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 6hvi Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6hvi Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): A44 R45 G46 K47 T48 Y49 K168 Y424
• Binding residue (residue number reindexed from 1): A31 R32 G33 K34 T35 Y36 K155 Y411
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R252 H253 N259 S302 E322 H387
• Catalytic site (residue number reindexed from 1): R239 H240 N246 S289 E309 H374
• Enzyme Commision number: 2.7.1.105: 6-phosphofructo-2-kinase.
  3.1.3.46: fructose-2,6-bisphosphate 2-phosphatase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0003873 6-phosphofructo-2-kinase activity
• GO:0004331 fructose-2,6-bisphosphate 2-phosphatase activity
• GO:0005515 protein binding
• GO:0005524 ATP binding
• GO:0016301 kinase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0006000 fructose metabolic process
• GO:0006003 fructose 2,6-bisphosphate metabolic process
• GO:0006096 glycolytic process
• GO:0006915 apoptotic process
• GO:0010001 glial cell differentiation
• GO:0016310 phosphorylation
• GO:0046835 carbohydrate phosphorylation
• GO:0061744 motor behavior

Cellular Component

• GO:0005654 nucleoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:6hvi, PDBe:6hvi, PDBj:6hvi
• PDBsum: 6hvi
• PubMed: 30378281
• UniProt: Q16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)