Structure of PDB 3hcm Chain A Binding Site BS03

Receptor Information
>3hcm Chain A (length=90) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKE
QEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFE
Ligand information
Ligand IDS45
InChIInChI=1S/C13H14ClN3O/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2/t10-/m1/s1
InChIKeyROGHUOMPUVCGAA-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2nc(on2)[C@@H]3CCCNC3)Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1c2nc(on2)C3CCCNC3)Cl
CACTVS 3.341Clc1ccc(cc1)c2noc(n2)[CH]3CCCNC3
CACTVS 3.341Clc1ccc(cc1)c2noc(n2)[C@@H]3CCCNC3
ACDLabs 10.04Clc3ccc(c1nc(on1)C2CCCNC2)cc3
FormulaC13 H14 Cl N3 O
Name(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine
ChEMBL
DrugBank
ZINCZINC000012114634
PDB chain3hcm Chain A Residue 94 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hcm Fragmenting the S100B-p53 Interaction: Combined Virtual/Biophysical Screening Approaches to Identify Ligands
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F76 M79 A83
Binding residue
(residue number reindexed from 1)		F77 M80 A84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd=0.5mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0042802 identical protein binding
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:0007155 cell adhesion
GO:0007409 axonogenesis
GO:0007417 central nervous system development
GO:0007611 learning or memory
GO:0007613 memory
GO:0008284 positive regulation of cell population proliferation
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0045666 positive regulation of neuron differentiation
GO:0048168 regulation of neuronal synaptic plasticity
GO:0097490 sympathetic neuron projection extension
GO:1990138 neuron projection extension
GO:1990845 adaptive thermogenesis
Cellular Component
GO:0001726 ruffle
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0043025 neuronal cell body
GO:0043231 intracellular membrane-bounded organelle
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hcm, PDBe:3hcm, PDBj:3hcm
PDBsum3hcm
PubMed20077460
UniProtP04271|S100B_HUMAN Protein S100-B (Gene Name=S100B)

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