Structure of PDB 4i4i Chain A Binding Site BS02

Receptor Information
>4i4i Chain A (length=319) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIK
KLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVI
GGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAI
DKIRDAATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMND
VIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHV
QRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEAL
ANKHTIDQRMYALSKELSI
Ligand information
Ligand IDPEP
InChIInChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
InChIKeyDTBNBXWJWCWCIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C(C(=O)O)OP(=O)(O)O
CACTVS 3.341OC(=O)C(=C)O[P](O)(O)=O
ACDLabs 10.04O=C(O)C(\OP(=O)(O)O)=C
FormulaC3 H5 O6 P
NamePHOSPHOENOLPYRUVATE
ChEMBLCHEMBL1235228
DrugBankDB01819
ZINCZINC000003870145
PDB chain4i4i Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i4i Redefining the Role of the Quaternary Shift in Bacillus stearothermophilus Phosphofructokinase.
Resolution2.4948 Å
Binding residue
(original residue number in PDB)		R154 R211 K213 H215
Binding residue
(residue number reindexed from 1)		R154 R211 K213 H215
Annotation score1
Binding affinityMOAD: Kd=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) G11 R72 C73 D103 G104 G124 T125 D127 D129 R171
Catalytic site (residue number reindexed from 1) G11 R72 C73 D103 G104 G124 T125 D127 D129 R171
Enzyme Commision number 2.7.1.11: 6-phosphofructokinase.
Gene Ontology
Molecular Function
GO:0003872 6-phosphofructokinase activity
GO:0005524 ATP binding
GO:0008443 phosphofructokinase activity
GO:0016208 AMP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
GO:0070095 fructose-6-phosphate binding
Biological Process
GO:0006002 fructose 6-phosphate metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0030388 fructose 1,6-bisphosphate metabolic process
GO:0061621 canonical glycolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005945 6-phosphofructokinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i4i, PDBe:4i4i, PDBj:4i4i
PDBsum4i4i
PubMed23859543
UniProtP00512|PFKA_GEOSE ATP-dependent 6-phosphofructokinase (Gene Name=pfkA)

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