Structure of PDB 6ayi Chain D Binding Site BS01

Receptor Information
>6ayi Chain D (length=141) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKEALIQAIILQDQERALARFREPIEGIHFVDYMVESIVSLTHEAFGQRA
LVVEIMAEGMRNPQVAAMLKNKHMTITEFVAQRMRDAQQKGEISPDINTA
MTSRLLLDLTYGVLADIEAEDLAREASFAQGLRAMIGGILT
Ligand information
Ligand IDC3G
InChIInChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
InChIKeyQSUILVWOWLUOEU-GOVZDWNOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
OpenEye OEToolkits 2.0.6c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
ACDLabs 12.01C(=O)(O)C1C(C(C(C(O1)Oc2ccc([N+](=O)[O-])cc2)O)O)O
FormulaC12 H13 N O9
Name4-nitrophenyl beta-D-glucopyranosiduronic acid;
4-nitrophenyl beta-D-glucosiduronic acid;
4-nitrophenyl D-glucosiduronic acid;
4-nitrophenyl glucosiduronic acid
ChEMBLCHEMBL495244
DrugBank
ZINCZINC000004027679
PDB chain6ayi Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ayi Structural basis for the regulation of beta-glucuronidase expression by human gut Enterobacteriaceae.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		R69 A70 R73 F74 E97 K125 L160 T163 Y164
Binding residue
(residue number reindexed from 1)		R16 A17 R20 F21 E44 K72 L107 T110 Y111
Annotation score1
Binding affinityMOAD: Kd=0.21uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006351 DNA-templated transcription
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ayi, PDBe:6ayi, PDBj:6ayi
PDBsum6ayi
PubMed29269393
UniProtP0ACT6|UIDR_ECOLI HTH-type transcriptional regulator UidR (Gene Name=uidR)

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