Structure of PDB 4s1f Chain H Binding Site BS01

Receptor Information
>4s1f Chain H (length=220) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HELYLDTSDVVAVKALSRIFPLAGVTTNPSIIAAGKKPLDVVLPQLHEAM
GGQGRLFAQVMATTAEGMVNDALKLRSIIADIVVKVPVTAEGLAAIKMLK
AEGIPTLGTAVYGAAQGLLSALAGAEYVAPYVNRIDAQGGSGIQTVTDLH
QLLKMHAPQAKVLAASFKTPRQALDCLLAGCESITLPLDVAQQMISYPAV
DAAVAKFEQDWQGAFGRTSI
Ligand information
Ligand IDP2D
InChIInChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKeyYRKCREAYFQTBPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)CC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)CC(=O)C
ACDLabs 12.01O=C(C)CC(=O)C
FormulaC5 H8 O2
Namepentane-2,4-dione
ChEMBLCHEMBL191625
DrugBank
ZINCZINC000004720638
PDB chain4s1f Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s1f Acid Base Catalyst Discriminates between a Fructose 6-Phosphate Aldolase and a Transaldolase
Resolution2.242 Å
Binding residue
(original residue number in PDB)		D6 N28 K85 T109 Y131
Binding residue
(residue number reindexed from 1)		D6 N28 K85 T109 Y131
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.2.-
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016832 aldehyde-lyase activity
GO:0042802 identical protein binding
GO:0097023 fructose 6-phosphate aldolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006000 fructose metabolic process
GO:0042182 ketone catabolic process
Cellular Component
GO:0005737 cytoplasm

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Cellular Component
External links
PDB RCSB:4s1f, PDBe:4s1f, PDBj:4s1f
PDBsum4s1f
PubMed
UniProtP78055|FSAA_ECOLI Fructose-6-phosphate aldolase 1 (Gene Name=fsaA)

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