Structure of PDB 4pdz Chain A Binding Site BS03

Receptor Information
>4pdz Chain A (length=90) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKE
QEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE
Ligand information
Ligand IDCTI
InChIInChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
InChIKeyLLEJIEBFSOEYIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC
ACDLabs 12.01O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5
FormulaC21 H18 N O4
Name1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
chelerythrine
ChEMBLCHEMBL13045
DrugBankDB17024
ZINCZINC000003872044
PDB chain4pdz Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pdz Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		V8 I11
Binding residue
(residue number reindexed from 1)		V9 I12
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0019210 kinase inhibitor activity
GO:0042803 protein homodimerization activity
GO:0044548 S100 protein binding
GO:0046872 metal ion binding
GO:0048156 tau protein binding
GO:0048306 calcium-dependent protein binding
GO:0050786 RAGE receptor binding
Biological Process
GO:0006417 regulation of translation
GO:0007155 cell adhesion
GO:0007409 axonogenesis
GO:0007611 learning or memory
GO:0008284 positive regulation of cell population proliferation
GO:0016310 phosphorylation
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0045917 positive regulation of complement activation
GO:0048143 astrocyte activation
GO:0071638 negative regulation of monocyte chemotactic protein-1 production
GO:0097490 sympathetic neuron projection extension
GO:1990845 adaptive thermogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pdz, PDBe:4pdz, PDBj:4pdz
PDBsum4pdz
PubMed25268459
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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