Structure of PDB 6giu Chain A Binding Site BS03

Receptor Information
>6giu Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPWQECMDYAVTLARQAGEVVCEAIKNEMNVMLKSSPVDLVTATDQKVEK
MLISSIKEKYPSHSFIGEESVAAGEKSILTDNPTWIIDPIDGTTNFVHRF
PFVAVSIGFAVNKKIEFGVVYSCVEGKMYTARKGKGAFCNGQKLQVSQQE
DITKSLLVTELGSSRTPETVRMVLSNMEKLFCIPVHGIRSVGTAAVNMCL
VATGGADAYYEMGIHCWDVAGAGIIVTEAGGVLMDVTGGPFDLMSRRVIA
ANNRILAERIAKEIQVIPLQRDDED
Ligand information
Ligand IDL69
InChIInChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyJKOCAAWWDVHWKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(Oc1ccc(cc1)O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.385CC(Oc1ccc(O)cc1)([P](O)(O)=O)[P](O)(O)=O
FormulaC8 H12 O8 P2
Name[1-(4-oxidanylphenoxy)-1-phosphono-ethyl]phosphonic acid;
L-690330
ChEMBLCHEMBL34819
DrugBank
ZINCZINC000001533832
PDB chain6giu Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6giu Co-crystallization of human inositol monophosphatase with the lithium mimetic L-690,330.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		E70 D90 D93 G94 T95 E162 G194 A196 E213 W219 D220
Binding residue
(residue number reindexed from 1)		E68 D88 D91 G92 T93 E160 G192 A194 E211 W217 D218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.66,IC50=0.22uM
Enzymatic activity
Catalytic site (original residue number in PDB) E70 D90 I92 D93 T95 D220
Catalytic site (residue number reindexed from 1) E68 D88 I90 D91 T93 D218
Enzyme Commision number 3.1.3.25: inositol-phosphate phosphatase.
3.1.3.94: D-galactose 1-phosphate phosphatase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0008934 inositol monophosphate 1-phosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0031403 lithium ion binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052832 inositol monophosphate 3-phosphatase activity
GO:0052833 inositol monophosphate 4-phosphatase activity
GO:0052834 inositol monophosphate phosphatase activity
Biological Process
GO:0006020 inositol metabolic process
GO:0006021 inositol biosynthetic process
GO:0006661 phosphatidylinositol biosynthetic process
GO:0006796 phosphate-containing compound metabolic process
GO:0007165 signal transduction
GO:0046854 phosphatidylinositol phosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6giu, PDBe:6giu, PDBj:6giu
PDBsum6giu
PubMed30289407
UniProtP29218|IMPA1_HUMAN Inositol monophosphatase 1 (Gene Name=IMPA1)

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