Structure of PDB 6ev0 Chain B Binding Site BS01

Receptor Information
>6ev0 Chain B (length=236) Species: 169963 (Listeria monocytogenes EGD-e) [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 IDBYK
InChIInChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m0/s1
InChIKeyBCEJXMPUFHXHBT-KRWDZBQOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[NH+](C)C1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
CACTVS 3.385C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
OpenEye OEToolkits 2.0.6C[NH+](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
CACTVS 3.385C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
FormulaC21 H21 N2 O3 S
Name[(3~{R})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6ev0 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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PDB6ev0 Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q61 Y62 Y63 F67 Y126 I149 W224 C229
Binding residue
(residue number reindexed from 1)		Q60 Y61 Y62 F66 Y125 I148 W223 C228
Annotation score1
Binding affinityMOAD: ic50=1.8uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
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:6ev0, PDBe:6ev0, PDBj:6ev0
PDBsum6ev0
PubMed29667825
UniProtP22262|PRFA_LISMO Listeriolysin regulatory protein (Gene Name=prfA)

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