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Structure of PDB 6exl Chain A Binding Site BS01

Receptor Information >6exl 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 ID C2Q InChI InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1 InChIKey JKRFTQGEDGJQEE-SFHVURJKSA-O SMILES Software SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O CACTVS 3.385 C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O Formula C22 H23 N2 O3 S Name [(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium ChEMBL DrugBank ZINC PDB chain 6exl Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6exl Structure-Based Design of Inhibitors Targeting PrfA, the Master Virulence Regulator of Listeria monocytogenes. Resolution 1.9 Å Binding residue (original residue number in PDB) Y62 Y63 K64 F67 K122 Y126 Q146 I149 W224 Binding residue (residue number reindexed from 1) Y61 Y62 K63 F66 K121 Y125 Q145 I148 W223 Annotation score 1 Binding affinity MOAD: ic50=1.5uM

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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