Structure of PDB 9cys Chain A Binding Site BS01

Receptor Information
>9cys Chain A (length=277) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTSTKAERWQARKDLIAKGSNSLYPDAQIAAKRLAANNIAVEKAKLAENV
YKTVNPLEATPGVPEGWKDISNDAGALKKYGLDKEVLFDHADTPDFLARV
YQPDSAVFGSDMNPTIVFRGSRQPEFFPTKNMADWINNGAQGLGMESDYY
KRAVRLGSRLAKSVSKIDIAGHSLGGGLASATSIASGQAGWTFNAAGLHS
TTVEKYGGSLLGEADNIQAYRVEGELLTKIIMPNAAGVVHDLPGGTGGPL
DRHGIGQAIDCIEQQKDEDISIIRSRA
Ligand information
Ligand IDMIE
InChIInChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKeyAIJULSRZWUXGPQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=CC(C)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC(=O)C=O
FormulaC3 H4 O2
Namemethylglyoxal
ChEMBLCHEMBL170721
DrugBankDB03587
ZINCZINC000001532681
PDB chain9cys Chain A Residue 505 [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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PDB9cys Advanced glycation end-product (AGE) crosslinking activates a type 6 secretion system phospholipase effector protein
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R180 K461
Binding residue
(residue number reindexed from 1)		R12 K266
Annotation score1
External links