Structure of PDB 5eb3 Chain A Binding Site BS01

Receptor Information
>5eb3 Chain A (length=153) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTSIEQRSNAVSQVLLGIFSYVRWPKEPAVLQLCVVGPTEYADGLLRGMV
QANGRRVHAERRAVDNPDLGTLCNVIYLGVVDERERQQVFRSLAGHPVLS
ISERGTECSVGSMFCLNVGGPRITFEANLDSIARSGVRVHPSVLKLARRQ
ATP
Ligand information
Ligand IDUEG
InChIInChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKeyLXNHXLLTXMVWPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(cn1)CO)CO)O
ACDLabs 12.01Oc1c(c(cnc1C)CO)CO
CACTVS 3.385Cc1ncc(CO)c(CO)c1O
FormulaC8 H11 N O3
Name4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol
ChEMBLCHEMBL1364
DrugBankDB00165
ZINCZINC000000049154
PDB chain5eb3 Chain A Residue 202 [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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PDB5eb3 Structural insights into the regulatory mechanism of the Pseudomonas aeruginosa YfiBNR system
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L166 I169 V176 P178 L181
Binding residue
(residue number reindexed from 1)		L129 I132 V139 P141 L144
Annotation score1
Binding affinityMOAD: Kd=35.2mM
PDBbind-CN: -logKd/Ki=1.45,Kd=35.2mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5eb3, PDBe:5eb3, PDBj:5eb3
PDBsum5eb3
PubMed27113583
UniProtQ9I4L4|YFIR_PSEAE Negative regulator YfiR (Gene Name=yfiR)

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