Structure of PDB 2o9a Chain A Binding Site BS01

Receptor Information
>2o9a Chain A (length=182) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMSRNLLAIVHPILRNLMEESGETVNMAVLDQSDHEAIIIDQVQCTHLM
RMSAPIGGKLPMHASGAGKAFLAQLSEEQVTKLLHRKGLHAYTHATLVSP
VHLKEDLAQTRKRGYSFDDEEHALGLRCLAACIFDEHREPFAAISISGPI
SRITDDRVTEFGAMVIKAAKEVTLAYGGMRGS
Ligand information
Ligand IDPYR
InChIInChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKeyLCTONWCANYUPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)C(=O)O
ACDLabs 12.01O=C(C(=O)O)C
FormulaC3 H4 O3
NamePYRUVIC ACID
ChEMBLCHEMBL1162144
DrugBankDB00119
ZINCZINC000001532517
PDB chain2o9a Chain A Residue 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2o9a Glyoxylate and Pyruvate Are Antagonistic Effectors of the Escherichia coli IclR Transcriptional Regulator.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S65 G66 D118 C128 S145 S147
Binding residue
(residue number reindexed from 1)		S65 G66 D118 C128 S145 S147
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.81,Kd=156.2uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2o9a, PDBe:2o9a, PDBj:2o9a
PDBsum2o9a
PubMed17426033
UniProtP16528|ICLR_ECOLI Transcriptional repressor IclR (Gene Name=iclR)

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