Structure of PDB 5f1r Chain A Binding Site BS01

Receptor Information
>5f1r Chain A (length=229) 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
YVYGKETPDGIKITLDNLTMQELGSSAVSRIISKLKQEKVIVYKNSCFYV
QNLDYLKRYAPKLDEWFYLACPATWGKLN
Ligand information
Ligand ID42O
InChIInChI=1S/C22H19NO3S/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1
InChIKeyBMDMKWJIRFLEEY-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)cccc2CC3=CC(=O)N4C(CSC4=C3C5CC5)C(=O)O
CACTVS 3.385OC(=O)[CH]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
CACTVS 3.385OC(=O)[C@@H]1CSC2=C(C3CC3)C(=CC(=O)N12)Cc4cccc5ccccc45
OpenEye OEToolkits 2.0.4c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O
FormulaC22 H19 N O3 S
Name(3~{R})-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
ChEMBLCHEMBL1204537
DrugBank
ZINCZINC000029047277
PDB chain5f1r 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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PDB5f1r Attenuating Listeria monocytogenes Virulence by Targeting the Regulatory Protein PrfA.
Resolution2.25 Å
Binding residue
(original residue number in PDB)
Y62 F67 K122 Y126 I149 W224 C229
Binding residue
(residue number reindexed from 1)
Y61 F66 K121 Y125 I148 W216 C221
Annotation score1
Binding affinityMOAD: Kd=1uM
PDBbind-CN: -logKd/Ki=6.00,Kd=1uM
BindingDB: IC50=4500nM
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:5f1r, PDBe:5f1r, PDBj:5f1r
PDBsum5f1r
PubMed26991105
UniProtP22262|PRFA_LISMO Listeriolysin regulatory protein (Gene Name=prfA)

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