Structure of PDB 6zk0 Chain BBB Binding Site BS03

Receptor Information
>6zk0 Chain BBB (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 ID9JT
InChIInChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15)
InChIKeyPVPUYGNPKBMXGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)c2ccccc2[SeH]
CACTVS 3.385[SeH]c1ccccc1C(=O)Nc2ccccc2
ACDLabs 12.01O=C(Nc1ccccc1)c1ccccc1[SeH]
FormulaC13 H11 N O Se
NameN-phenyl-2-selanylbenzamide;
~{N}-phenyl-2-selanyl-benzamide;
Ebselen, bound form
ChEMBL
DrugBank
ZINC
PDB chain6zk0 Chain BBB Residue 311 [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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PDB6zk0 Crystallization and structure of ebselen bound to Cys141 of human inositol monophosphatase.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		K129 C141 N142 Q144
Binding residue
(residue number reindexed from 1)		K127 C139 N140 Q142
Annotation score1
Enzymatic activity
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:6zk0, PDBe:6zk0, PDBj:6zk0
PDBsum6zk0
PubMed33006574
UniProtP29218|IMPA1_HUMAN Inositol monophosphatase 1 (Gene Name=IMPA1)

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