Structure of PDB 4g61 Chain B Binding Site BS04

Receptor Information
>4g61 Chain B (length=261) 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
FQQFLATYFPEHQLLAEEKSNAMITEINHLWIMDPIDGTANLVKQQEDYC
IILAYFYEGKPMLSYVYDYPHKKLYKAIRGEGAFCNGIKMEEPPSLKLED
AIISFNAQVMNLDTVQDLFDASFSYRLVGACGLDSMRVAKGQFGAHINTN
PKPWDIAAQFLFAELLNLKMTTLDGKAIDHLKGAPFIISNKACHETVLKI
LNANGGYQKYR
Ligand information
Ligand IDDTO
InChIInChI=1S/C4H10O3S2/c5-3(1-8)4(6)2-9-7/h3-8H,1-2H2/t3-,4-/m1/s1
InChIKeyMFLGZMZEMVZQCC-QWWZWVQMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OSC[C@@H](O)[C@H](O)CS
ACDLabs 10.04SCC(O)C(O)CSO
OpenEye OEToolkits 1.5.0C(C(C(CSO)O)O)S
CACTVS 3.341OSC[CH](O)[CH](O)CS
OpenEye OEToolkits 1.5.0C([C@H]([C@@H](CSO)O)O)S
FormulaC4 H10 O3 S2
Name1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-2,3-DIOL
ChEMBL
DrugBank
ZINCZINC000006360530
PDB chain4g61 Chain B Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4g61 Structural elucidation of the binding site and mode of inhibition of Li(+) and Mg(2+) in inositol monophosphatase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E101 D102 H125 V182 R191
Binding residue
(residue number reindexed from 1)		E97 D98 H121 V178 R187
Annotation score1
External links