Structure of PDB 5suw Chain A Binding Site BS01

Receptor Information
>5suw Chain A (length=269) Species: 345073 (Vibrio cholerae O395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKSFQTNVYRMSKFDTYIFNNLYINDYKMFWIDSGIAKLIDKNCLVSYEI
NSSSIILLKKNSIQRFSLTSLSDENINVSVITISDSFIRSLKSYILGDLM
IRNLYSENKDLLLWNCEHNDIAVLSEVVNGFREINYSDEFLKVFFSGFFS
KVEKKYNSIFITDDLDAMEKISCLVKSDITRNWRWADICGELRTNRMILK
KELESRGVKFRELINSIRISYSISLMKTGEFKIKQIAYQSGFASVSYFST
VFKSTMNVAPSEYLFMLTG
Ligand information
Ligand ID70G
InChIInChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyIAGVZFLDKNPTAP-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc2CCC[CH](CCC(O)=O)c12
OpenEye OEToolkits 2.0.5Cc1cccc2c1[C@H](CCC2)CCC(=O)O
CACTVS 3.385Cc1cccc2CCC[C@H](CCC(O)=O)c12
ACDLabs 12.01C(C(O)=O)CC2c1c(C)cccc1CCC2
OpenEye OEToolkits 2.0.5Cc1cccc2c1C(CCC2)CCC(=O)O
FormulaC14 H18 O2
Name3-[(1R)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5suw 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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PDB5suw Crystal Structure of ToxT from Vibrio Cholerae O395 bound to 3-(8-Methyl-1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y12 Y20 F22 K31 F33 K230
Binding residue
(residue number reindexed from 1)		Y9 Y17 F19 K28 F30 K227
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001216 DNA-binding transcription activator activity
GO:0001217 DNA-binding transcription repressor activity
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5suw, PDBe:5suw, PDBj:5suw
PDBsum5suw
PubMed
UniProtA5F384|TCPN_VIBC3 TCP pilus virulence regulatory protein (Gene Name=tcpN)

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