Structure of PDB 2o99 Chain D Binding Site BS01

Receptor Information
>2o99 Chain D (length=178) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRNLLAIVHPILRNLMEESGETVNMAVLDQSDHEAIIIDQVQCTHLMRM
SAPIGGKLPMHASGAGKAFLAQLSEEQVTKLLHRKGLHAYTHATLVSPVH
LKEDLAQTRKRGYSFDDEEHALGLRCLAACIFDEHREPFAAISISGPISR
ITDDRVTEFGAMVIKAAKEVTLAYGGMR
Ligand information
Ligand IDGOA
InChIInChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
InChIKeyAEMRFAOFKBGASW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CO
OpenEye OEToolkits 1.7.0C(C(=O)O)O
CACTVS 3.370OCC(O)=O
FormulaC2 H4 O3
NameGLYCOLIC ACID;
HYDROXYACETIC ACID;
HYDROXYETHANOIC ACID
ChEMBLCHEMBL252557
DrugBankDB03085
ZINCZINC000004658557
PDB chain2o99 Chain D Residue 901 [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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PDB2o99 Glyoxylate and Pyruvate Are Antagonistic Effectors of the Escherichia coli IclR Transcriptional Regulator.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		S65 G66 D118 C128 S145 S147
Binding residue
(residue number reindexed from 1)		S63 G64 D116 C126 S143 S145
Annotation score1
Binding affinityManual survey: Kd=0.9+-2uM (17426033)
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2o99, PDBe:2o99, PDBj:2o99
PDBsum2o99
PubMed17426033
UniProtP16528|ICLR_ECOLI Transcriptional repressor IclR (Gene Name=iclR)

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