Structure of PDB 4p2v Chain I Binding Site BS01

Receptor Information
>4p2v Chain I (length=281) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGKDFRTDQPQKNIPFTLKGCGALDWGMQSRLSRIFNPKTGKTVMLAFDH
GYFQGPTTGLERIDINIAPLFEHADVLMCTRGILRSVVPPATNRPVVLRA
SGANSILAELSNEAVALSMDDAVRLNSCAVAAQVYIGSEYEHQSIKNIIQ
LVDAGMKVGMPTMAVTGVGKDMVRDQRYFSLATRIAAEMGAQIIATYYVE
KGFERIVAGCPVPIVIAGGKKLPEREALEMCWQAIDQGASGVDMGRNIFQ
SDHPVAMMKAVQAVVHHNETADRAYELYLSE
Ligand information
Ligand ID26T
InChIInChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1
InChIKeyAKHNGSPNHAFBII-RXMQYKEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)[C@@H](O)C(=O)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(=O)C(O)C(=O)C)(O)O
CACTVS 3.385CC(=O)[CH](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.9.2CC(=O)C(C(=O)COP(=O)(O)O)O
OpenEye OEToolkits 1.9.2CC(=O)[C@H](C(=O)COP(=O)(O)O)O
FormulaC5 H9 O7 P
Name(3R)-3-hydroxy-2,4-dioxopentyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000100189888
PDB chain4p2v Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p2v LsrF, a coenzyme A-dependent thiolase, catalyzes the terminal step in processing the quorum sensing signal autoinducer-2.
Resolution2.51 Å
Binding residue
(original residue number in PDB)		A55 D57 H58 G226 G227 G253 R254
Binding residue
(residue number reindexed from 1)		A47 D49 H50 G218 G219 G245 R246
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.1.245: 3-hydroxy-5-phosphooxypentane-2,4-dione thiolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004332 fructose-bisphosphate aldolase activity
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0016829 lyase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4p2v, PDBe:4p2v, PDBj:4p2v
PDBsum4p2v
PubMed25225400
UniProtP76143|LSRF_ECOLI 3-hydroxy-5-phosphonooxypentane-2,4-dione thiolase (Gene Name=lsrF)

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