Structure of PDB 3lle Chain A Binding Site BS03

Receptor Information
>3lle 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 IDSGE
InChIInChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
InChIKeyCIUHLXZTZWTVFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6
OpenEye OEToolkits 1.7.0C[N@@]1Cc2c(ccc3c2OCO3)-c4c1c5cc6c(cc5cc4)OCO6
CACTVS 3.352CN1Cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
FormulaC20 H15 N O4
Name13-methyl-13,14-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine
ChEMBLCHEMBL465678
DrugBank
ZINCZINC000000895645
PDB chain3lle Chain A Residue 94 [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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PDB3lle In vitro screening and structural characterization of inhibitors of the S100B-p53 interaction.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F43 C84 F87 F88
Binding residue
(residue number reindexed from 1)		F44 C85 F88 F89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.97,Kd=10.7uM
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:3lle, PDBe:3lle, PDBj:3lle
PDBsum3lle
PubMed21132089
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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