Structure of PDB 5ajz Chain A Binding Site BS03

Receptor Information
>5ajz Chain A (length=440) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELTQSRVQKIWVPVDHRPSLPRSCGNSPTVIVMVGLPARGKTYISKKLT
RYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAA
LRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCD
DPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKC
DRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGE
NEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQ
TAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYR
YPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEE
MPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS
Ligand information
Ligand IDMJP
InChIInChI=1S/C17H14N4O2/c18-8-11-10-20-16-6-5-14(7-15(11)16)23-13-3-1-12(2-4-13)21-17(22)9-19/h1-7,10,20H,9,19H2,(H,21,22)
InChIKeyFTYQKBVNGALNLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C#N
CACTVS 3.385NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2)cc1
ACDLabs 12.01O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3)CN
FormulaC17 H14 N4 O2
Name2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide
ChEMBLCHEMBL3422660
DrugBank
ZINCZINC000231375140
PDB chain5ajz Chain A Residue 1449 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ajz Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R45 G46 Y49 I50 V159 N163 V217 G218 L238 I241 V243
Binding residue
(residue number reindexed from 1)		R40 G41 Y44 I45 V154 N158 V212 G213 L233 I236 V238
Annotation score1
Binding affinityMOAD: ic50=2.01uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2.01uM
BindingDB: IC50=2010nM
Enzymatic activity
Catalytic site (original residue number in PDB) R252 H253 N259 S302 E322 H387
Catalytic site (residue number reindexed from 1) R247 H248 N254 S297 E317 H382
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:5ajz, PDBe:5ajz, PDBj:5ajz
PDBsum5ajz
PubMed25849762
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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