Structure of PDB 6ev0 Chain B Binding Site BS02

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 IDC8N
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-/m1/s1
InChIKeyBCEJXMPUFHXHBT-QGZVFWFLSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
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
FormulaC21 H21 N2 O3 S
Name[(3~{S})-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 302 [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)		S127 K130 F131
Binding residue
(residue number reindexed from 1)		S126 K129 F130
Annotation score1
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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