Structure of PDB 6etj Chain A Binding Site BS02

Receptor Information
>6etj Chain A (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQSRVQKIWVPVDHRPSLSPTVIVMVGLPARGKTYISKKLTRYLNWIG
VPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSY
LAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVAS
NIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLI
KVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQG
RIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRL
PYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESY
QDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCP
LHTVLKLTPVAYGCRVESIYLNVESVCTHRER
Ligand information
Ligand IDBWW
InChIInChI=1S/C19H14FNO6S/c20-12-4-7-17(22)16(9-12)11-2-1-3-14(8-11)28(26,27)21-13-5-6-15(19(24)25)18(23)10-13/h1-10,21-23H,(H,24,25)
InChIKeyDDVUKRHRMBDQTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(N[S](=O)(=O)c2cccc(c2)c3cc(F)ccc3O)cc1O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)Nc2ccc(c(c2)O)C(=O)O)c3cc(ccc3O)F
FormulaC19 H14 F N O6 S
Name4-[[3-(5-fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid
ChEMBLCHEMBL5285350
DrugBank
ZINC
PDB chain6etj Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6etj Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		V70 G71 R74 F87 M95 R98 A125 T126 N127 R132 Y193
Binding residue
(residue number reindexed from 1)		V58 G59 R62 F75 M83 R86 A113 T114 N115 R120 Y181
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.72,IC50=0.19uM
Enzymatic activity
Catalytic site (original residue number in PDB) R252 H253 N259 S302 E322 H387
Catalytic site (residue number reindexed from 1) R240 H241 N247 S290 E310 H375
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:6etj, PDBe:6etj, PDBj:6etj
PDBsum6etj
PubMed30250201
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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