Structure of PDB 5hr5 Chain A Binding Site BS03

Receptor Information
>5hr5 Chain A (length=424) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGV
YRRQAVKSYKSYDFFRHDNEEAMKIRKQCALVALKDVKAYLTEESGQIAV
FDATNTTRERRDLILNFAEENSFKVFFVESVCDDPDVIAANILEVKVSSP
DYPERNRENVMDDFLKRIECYKVTYQPLDPDSHDKDLSFIKVINVGQRFL
VNKVQDYIQSKIVYYLMNIHVHPRTIYLCRHGESEFNLLGKIGGDSGLSV
RGKQFAQALRKFLEEQEIADLKVWTSQLKRTIQTAESLGVTYEQWKILNE
IDAGVCEEMTYAEIQEQYPDEFALRDEEKYLYRYPGGESYQDLVQRLEPV
IMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPV
AYGCKVETIKLNVEAVNTHRDKPT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5hr5 Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hr5 Crystal structure of heart 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB2) and the inhibitory influence of citrate on substrate binding.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		A49 R50 G51 K52 T53 Y54 S157 N168 E171 V172 K173 Y429
Binding residue
(residue number reindexed from 1)		A22 R23 G24 K25 T26 Y27 S130 N141 E144 V145 K146 Y402
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R257 H258 N264 R307 E327 H392
Catalytic site (residue number reindexed from 1) R230 H231 N237 R280 E300 H365
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: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:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
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:5hr5, PDBe:5hr5, PDBj:5hr5
PDBsum5hr5
PubMed27802586
UniProtP26285|F262_BOVIN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (Gene Name=PFKFB2)

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