Structure of PDB 4pe4 Chain X Binding Site BS01

Receptor Information
>4pe4 Chain X (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 IDREV
InChIInChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1
InChIKeyPIKYYJHZIWYFFE-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
ACDLabs 12.01O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
OpenEye OEToolkits 1.9.2CC[C@@H](c1ccccc1)c2cc(c(c(c2O)OC)OC)O
CACTVS 3.385CC[CH](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
OpenEye OEToolkits 1.9.2CCC(c1ccccc1)c2cc(c(c(c2O)OC)OC)O
FormulaC17 H20 O4
Name2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
ChEMBL
DrugBank
ZINCZINC000263620885
PDB chain4pe4 Chain X Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pe4 Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Resolution2.178 Å
Binding residue
(original residue number in PDB)		F43 A83 C84 F87 F88
Binding residue
(residue number reindexed from 1)		F44 A84 C85 F88 F89
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:4pe4, PDBe:4pe4, PDBj:4pe4
PDBsum4pe4
PubMed25268459
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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