Structure of PDB 3n1c Chain B Binding Site BS01

Receptor Information
>3n1c Chain B (length=303) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAH
LGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEAS
GEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLT
QLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELT
QPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQS
GAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLRLCSHDDTQKIYAY
LSR
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 chain3n1c Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n1c The Crystal Complex of Phosphofructokinase-2 of Escherichia coli with Fructose-6-phosphate: KINETIC AND STRUCTURAL ANALYSIS OF THE ALLOSTERIC ATP INHIBITION.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D14 G38 G39 N43 R90 N92 G138 S139 D256
Binding residue
(residue number reindexed from 1)		D14 G38 G39 N43 R90 N92 G138 S139 D254
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G253 A254 G255 D256
Catalytic site (residue number reindexed from 1) G251 A252 G253 D254
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003872 6-phosphofructokinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0009024 tagatose-6-phosphate kinase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006096 glycolytic process
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0061615 glycolytic process through fructose-6-phosphate
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:3n1c, PDBe:3n1c, PDBj:3n1c
PDBsum3n1c
PubMed21147773
UniProtP06999|PFKB_ECOLI ATP-dependent 6-phosphofructokinase isozyme 2 (Gene Name=pfkB)

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