Structure of PDB 6exm Chain B Binding Site BS01

Receptor Information
>6exm Chain B (length=229) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSI
SENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINE
LKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILT
YVYGKETPDGIKITLDNLTMQELGYSAVSRIISKLKQEKVIVYKNSCFYV
QNLDYLKRYAPKLDEWFYLACPATWGKLN
Ligand information
Ligand IDQQH
InChIInChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/p+1/t15-/m0/s1
InChIKeyROYOKFGWFIQXTM-HNNXBMFYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CC2=CC(=O)N3C(CSC3=C2[NH+](C)C)C(=O)O
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CC2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O
CACTVS 3.385C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
FormulaC19 H23 N2 O3 S
Name[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
ChEMBL
DrugBank
ZINC
PDB chain6exm Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6exm Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y62 Y63 F67 Y126 W224 C229
Binding residue
(residue number reindexed from 1)		Y61 Y62 F66 Y125 W216 C221
Annotation score1
Binding affinityMOAD: ic50=3uM
PDBbind-CN: -logKd/Ki=5.52,IC50=3.0uM
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:6exm, PDBe:6exm, PDBj:6exm
PDBsum6exm
PubMed29667825
UniProtP22262|PRFA_LISMO Listeriolysin regulatory protein (Gene Name=prfA)

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