Structure of PDB 6hvi Chain A Binding Site BS01

Receptor Information
>6hvi Chain A (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELTQSRVQKIWVPVHRNSPTVIVMVGLPARGKTYISKKLTRYLNWIGV
PTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYL
AKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASN
IMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIK
VIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGR
IGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLP
YEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQ
DLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPL
HTVLKLTPVAYGCRVESIYLNVESVCTHRERSE
Ligand information
Ligand IDGV5
InChIInChI=1S/C22H21N5O2S/c1-27(2)17-6-4-5-15(11-17)18-12-16(13-19-22(18)25-10-9-24-19)26-20-14-23-8-7-21(20)30(3,28)29/h4-14,26H,1-3H3
InChIKeyMGSNILVOZHNEMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1cccc(c1)c2cc(Nc3cnccc3[S](C)(=O)=O)cc4nccnc24
OpenEye OEToolkits 2.0.6CN(C)c1cccc(c1)c2cc(cc3c2nccn3)Nc4cnccc4S(=O)(=O)C
FormulaC22 H21 N5 O2 S
Name8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain6hvi Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hvi Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R45 G46 Y49 I50 S152 C154 V159 N163 E166 V214 V217 I241 V243
Binding residue
(residue number reindexed from 1)		R32 G33 Y36 I37 S139 C141 V146 N150 E153 V201 V204 I228 V230
Annotation score1
Binding affinityMOAD: ic50=0.38uM
PDBbind-CN: -logKd/Ki=6.42,IC50=0.380uM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hvi, PDBe:6hvi, PDBj:6hvi
PDBsum6hvi
PubMed30378281
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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