Structure of PDB 6ibx Chain A Binding Site BS01

Receptor Information
>6ibx Chain A (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQSRVQKIWVPVNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKV
FNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEG
GQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEV
KISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDV
GRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGD
SGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQW
KALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRYPTGESYQDLVQ
RLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEMPYLKCPLHTVL
KLTPVAYGCRVESIYLNVESVCTHRERSE
Ligand information
Ligand IDH9Z
InChIInChI=1S/C29H29N7O/c1-35-12-3-4-21(18-35)34-29(37)23-7-9-30-17-26(23)33-22-15-24(28-25(16-22)31-10-11-32-28)20-6-5-19-8-13-36(2)27(19)14-20/h5-11,13-17,21,33H,3-4,12,18H2,1-2H3,(H,34,37)/t21-/m0/s1
InChIKeyCZIVVJNETCQZQP-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
CACTVS 3.385CN1CCC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)N[C@H]6CCCN(C6)C
OpenEye OEToolkits 2.0.6Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC6CCCN(C6)C
FormulaC29 H29 N7 O
Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6ibx 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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PDB6ibx Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		R45 Y49 I50 S152 C154 V159 N163 E166 V167 V214 I241
Binding residue
(residue number reindexed from 1)		R28 Y32 I33 S135 C137 V142 N146 E149 V150 V197 I224
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=2.0nM
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:6ibx, PDBe:6ibx, PDBj:6ibx
PDBsum6ibx
PubMed30626557
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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