Structure of PDB 6euz Chain A Binding Site BS01

Receptor Information
>6euz Chain A (length=227) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSI
SENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINE
LKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILT
YVYGKETPDGIKITLDNLTMQELSAVSRIISKLKQEKVIVYKNSCFYVQN
LDYLKRYAPKLDEWFYLACPATWGKLN
Ligand information
Ligand IDC8Q
InChIInChI=1S/C20H17NO4S/c1-25-18-14(9-13-7-4-6-12-5-2-3-8-15(12)13)10-17(22)21-16(20(23)24)11-26-19(18)21/h2-8,10,16H,9,11H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyPPMCZEBJGJNUJF-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
CACTVS 3.385COC1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
CACTVS 3.385COC1=C2SC[C@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6COC1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
FormulaC20 H17 N O4 S
Name(3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
ChEMBLCHEMBL2079292
DrugBank
ZINCZINC000084672585
PDB chain6euz Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6euz Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S127 F131
Binding residue
(residue number reindexed from 1)		S126 F130
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.18,IC50=65.6uM
BindingDB: IC50=65600nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
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:6euz, PDBe:6euz, PDBj:6euz
PDBsum6euz
PubMed29667825
UniProtP22262|PRFA_LISMO Listeriolysin regulatory protein (Gene Name=prfA)

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