Structure of PDB 4i40 Chain A Binding Site BS01

Receptor Information
>4i40 Chain A (length=262) Species: 282459 (Staphylococcus aureus subsp. aureus MSSA476) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTLQQIDKLICSWLKQIDNVIPQLIMEMTTETKRHRFDLVTNVDKQIQQQ
FQQFLATYFPEHQLLAEEKSNAMITNEINHLWIMDPIDGTANLVKQQEDY
CIILAYFYEGKPMLSYVYDYPHKKLYKAIRGEGAFCNGIKMEEPPSLKLE
DAIISFNAQVMNLDTVQDLFDASFSYRLVGACGLDSMRVAKGQFGAHINT
NPKPWDIAAQFLFAELLNLKMTTLDGKAIDHLKGAPFIISNKACHETVLK
ILNANGGYQKYR
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4i40 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i40 Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E70 D88 I90 D91
Binding residue
(residue number reindexed from 1)		E67 D85 I87 D88
Annotation score4
External links