Structure of PDB 4d4j Chain A Binding Site BS01

Receptor Information
>4d4j Chain A (length=442) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLELTQSRVQKIWVPVDHRPSLPRSCGPNSPTVIVMVGLPARGKTYISKK
LTRYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCAL
AALRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESV
CDDPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPD
KCDRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRH
GENEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKST
IQTAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYY
YRYPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSA
EEMPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRERS
Ligand information
Ligand IDPHS
InChIInChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)
InChIKeyABLZXFCXXLZCGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0OP(=O)O
ACDLabs 10.04O=P(O)O
CACTVS 3.341O[PH](O)=O
FormulaH3 O3 P
NamePHOSPHONIC ACID
ChEMBLCHEMBL1235291
DrugBank
ZINCZINC000245204350
PDB chain4d4j Chain A Residue 1447 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d4j Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R252 H253 E322 H387 Q388
Binding residue
(residue number reindexed from 1)		R249 H250 E319 H384 Q385
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R252 H253 N259 S302 E322 H387
Catalytic site (residue number reindexed from 1) R249 H250 N256 S299 E319 H384
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:4d4j, PDBe:4d4j, PDBj:4d4j
PDBsum4d4j
PubMed
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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