Structure of PDB 3hcm Chain A Binding Site BS01

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 IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3hcm Chain A Residue 92 [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)		S18 E21 D23 K26 E31
Binding residue
(residue number reindexed from 1)		S19 E22 D24 K27 E32
Annotation score4
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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