Structure of PDB 6euz Chain B Binding Site BS01

Receptor Information
>6euz Chain B (length=236) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSI
SENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINE
LKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILT
YVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVY
KNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN
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)		L60 Q61 Y126 K130 F131 S142 S177 S178 G179
Binding residue
(residue number reindexed from 1)		L59 Q60 Y125 K129 F130 S141 S176 S177 G178
Annotation score1
Binding affinityMOAD: ic50=65.6uM
PDBbind-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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