Structure of PDB 4d4m Chain A Binding Site BS02

Receptor Information
>4d4m 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]
PLELTQSRVQKIWVPVDHRPSLPRSCNSPTVIVMVGLPARGKTYISKKLT
RYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAA
LRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCD
DPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKC
DRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGE
NEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQ
TAEALRLPYEQWKALNEIDAGVCEELTYEEIRDTYPEEYALREQDKYYYR
YPTGESYQDLVQRLEPVIMELERQENVLVICHQAVLRCLLAYFLDKSAEE
MPYLKCPLHTVLKLTPVAYGCRVESIYLNVESVCTHRER
Ligand information
Ligand IDF6P
InChIInChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
InChIKeyBGWGXPAPYGQALX-ARQDHWQXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(CO)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O
CACTVS 3.341OC[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
CACTVS 3.341OC[C@@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
FormulaC6 H13 O9 P
Name6-O-phosphono-beta-D-fructofuranose;
FRUCTOSE-6-PHOSPHATE;
6-O-phosphono-beta-D-fructose;
6-O-phosphono-D-fructose;
6-O-phosphono-fructose
ChEMBLCHEMBL604196
DrugBank
ZINCZINC000004096690
PDB chain4d4m Chain A Residue 1448 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d4m Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
Resolution2.32 Å
Binding residue
(original residue number in PDB)		G265 E322 Y333 R347 K351 Y362 Q388 R392
Binding residue
(residue number reindexed from 1)		G260 E317 Y328 R342 K346 Y357 Q383 R387
Annotation score5
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: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:4d4m, PDBe:4d4m, PDBj:4d4m
PDBsum4d4m
PubMed
UniProtQ16875|F263_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (Gene Name=PFKFB3)

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