Structure of PDB 4pe1 Chain B Binding Site BS01

Receptor Information
>4pe1 Chain B (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 IDDCD
InChIInChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)
InChIKeyLMBWSYZSUOEYSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C(S)N(CC)CC
CACTVS 3.341CCN(CC)C(S)=S
OpenEye OEToolkits 1.5.0CCN(CC)C(=S)S
FormulaC5 H11 N S2
NameDIETHYLCARBAMODITHIOIC ACID
ChEMBLCHEMBL961
DrugBankDB02520
ZINCZINC000003633221
PDB chain4pe1 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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PDB4pe1 Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Resolution1.576 Å
Binding residue
(original residue number in PDB)		F43 C84 F88
Binding residue
(residue number reindexed from 1)		F44 C85 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:4pe1, PDBe:4pe1, PDBj:4pe1
PDBsum4pe1
PubMed25268459
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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