Structure of PDB 6iby Chain A Binding Site BS01

Receptor Information
>6iby Chain A (length=428) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQSRVQKIWVPNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKVF
NVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEGG
QIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEVK
ISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDVG
RRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGDS
GLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQWK
ALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDLVQR
LEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHTVLK
LTPVAYGCRVESIYLNVESVCTHRERSE
Ligand information
Ligand IDHAT
InChIInChI=1S/C28H27N7O/c1-34-11-7-20(17-34)33-28(36)22-5-8-29-16-25(22)32-21-14-23(27-24(15-21)30-9-10-31-27)19-4-3-18-6-12-35(2)26(18)13-19/h3-6,8-10,12-16,20,32H,7,11,17H2,1-2H3,(H,33,36)/t20-/m0/s1
InChIKeyJQYNBBAXGSXALE-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCN(C6)C
CACTVS 3.385CN1CC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCN(C6)C
FormulaC28 H27 N7 O
Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6iby Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6iby Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		R45 Y49 I50 S152 C154 N163 E166 V214 V217 G218 I241
Binding residue
(residue number reindexed from 1)		R27 Y31 I32 S134 C136 N145 E148 V196 V199 G200 I223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=8280nM
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:6iby, PDBe:6iby, PDBj:6iby
PDBsum6iby
PubMed30626557
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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