Structure of PDB 6ibz Chain A Binding Site BS02

Receptor Information
>6ibz Chain A (length=431) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQSRVQKIWVPVDHNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPT
KVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAK
EGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIM
EVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVI
DVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIG
GDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYE
QWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDL
VQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHT
VLKLTPVAYGCRVESIYLNVESVCTHRERSE
Ligand information
Ligand IDHAW
InChIInChI=1S/C28H23N7O2S/c1-35-11-8-20-6-7-21(12-26(20)35)23-13-22(14-25-28(23)32-10-9-31-25)34-24-4-2-3-5-27(24)38(36,37)33-17-19-15-29-18-30-16-19/h2-16,18,33-34H,17H2,1H3
InChIKeyFHKKLQIBTXYWGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5ccccc5S(=O)(=O)NCc6cncnc6
CACTVS 3.385Cn1ccc2ccc(cc12)c3cc(Nc4ccccc4[S](=O)(=O)NCc5cncnc5)cc6nccnc36
FormulaC28 H23 N7 O2 S
Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
ChEMBLCHEMBL4553861
DrugBank
ZINC
PDB chain6ibz Chain A Residue 503 [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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PDB6ibz Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		R45 Y49 I50 S152 C154 V159 N163 V167 V214 V217 I241 V243
Binding residue
(residue number reindexed from 1)		R30 Y34 I35 S137 C139 V144 N148 V152 V199 V202 I226 V228
Annotation score1
Binding affinityMOAD: ic50=22nM
PDBbind-CN: -logKd/Ki=7.66,IC50=22nM
BindingDB: IC50=22nM
Enzymatic activity
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:0005524 ATP binding
Biological Process
GO:0006000 fructose metabolic process
GO:0006003 fructose 2,6-bisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ibz, PDBe:6ibz, PDBj:6ibz
PDBsum6ibz
PubMed30626557
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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