Structure of PDB 5f1r Chain B Binding Site BS01

Receptor Information
>5f1r Chain B (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 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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PDB5f1r Attenuating Listeria monocytogenes Virulence by Targeting the Regulatory Protein PrfA.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q61 K130 F131 S142
Binding residue
(residue number reindexed from 1)		Q60 K129 F130 S141
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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