Structure of PDB 5htk Chain B Binding Site BS01

Receptor Information
>5htk Chain B (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRRE
AVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDAT
NTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPE
RNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRV
QDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQ
FAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAG
VCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMEL
ERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGC
KVETIKLNVEAVNTHRDKPT
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain5htk Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5htk Crystal structure of heart 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB2) and the inhibitory influence of citrate on substrate binding.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R78 R102 A129 T130 Y197
Binding residue
(residue number reindexed from 1)		R48 R72 A99 T100 Y167
Annotation score1
Binding affinityMOAD: Kd=80uM
Enzymatic activity
Catalytic site (original residue number in PDB) R256 H257 N263 R306 E326 H391
Catalytic site (residue number reindexed from 1) R226 H227 N233 R276 E296 H361
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
GO:0019900 kinase binding
GO:0019901 protein kinase binding
Biological Process
GO:0006000 fructose metabolic process
GO:0006003 fructose 2,6-bisphosphate metabolic process
GO:0006007 glucose catabolic process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006096 glycolytic process
GO:0009749 response to glucose
GO:0016310 phosphorylation
GO:0032024 positive regulation of insulin secretion
GO:0046835 carbohydrate phosphorylation
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:5htk, PDBe:5htk, PDBj:5htk
PDBsum5htk
PubMed27802586
UniProtO60825|F262_HUMAN 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 (Gene Name=PFKFB2)

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