Structure of PDB 4pe0 Chain A Binding Site BS01

Receptor Information
>4pe0 Chain A (length=92) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKE
QEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE
Ligand information
Ligand IDNQS
InChIInChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
InChIKeyIBLOZMPODBITIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1)C(=O)C(SCCO)=C2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C=C(C2=O)SCCO
CACTVS 3.385OCCSC1=CC(=O)c2ccccc2C1=O
FormulaC12 H10 O3 S
Name2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
ChEMBLCHEMBL4475735
DrugBank
ZINCZINC000001729754
PDB chain4pe0 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pe0 Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Resolution1.08 Å
Binding residue
(original residue number in PDB)		F43 A83 C84 F87
Binding residue
(residue number reindexed from 1)		F44 A84 C85 F88
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pe0, PDBe:4pe0, PDBj:4pe0
PDBsum4pe0
PubMed25268459
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

[Back to BioLiP]