Structure of PDB 4d4k Chain A Binding Site BS03

Receptor Information
>4d4k Chain A (length=439) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELTQSRVQKIWVPVDHRPSLPRSNSPTVIVMVGLPARGKTYISKKLTR
YLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAAL
RDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDD
PTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCD
RDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGEN
EHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQT
AEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYRY
PTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEEM
PYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS
Ligand information
Ligand IDBKE
InChIInChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)
InChIKeyVAOBJTRTUSWVKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c2c(cn(c2N=CN1)c3ccc(OC)cc3)c4ccccc4
OpenEye OEToolkits 1.7.6COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4
CACTVS 3.385COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
FormulaC19 H15 N3 O2
Name7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
ChEMBLCHEMBL1469891
DrugBank
ZINCZINC000008684005
PDB chain4d4k 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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PDB4d4k Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
Resolution3.24 Å
Binding residue
(original residue number in PDB)		R45 G46 Y49 I50 V159 N163 E166 V214 V217 A423
Binding residue
(residue number reindexed from 1)		R39 G40 Y43 I44 V153 N157 E160 V208 V211 A417
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R252 H253 N259 S302 E322 H387
Catalytic site (residue number reindexed from 1) R246 H247 N253 S296 E316 H381
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:4d4k, PDBe:4d4k, PDBj:4d4k
PDBsum4d4k
PubMed
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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