Structure of PDB 6exm Chain A Binding Site BS01

Receptor Information
>6exm Chain A (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 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 A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 K64 F67 K122 Y126 Q146 I149 W224 C229
Binding residue
(residue number reindexed from 1)		Y61 Y62 K63 F66 K121 Y125 Q145 I148 W223 C228
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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