Structure of PDB 3gk2 Chain A Binding Site BS03

Receptor Information
>3gk2 Chain A (length=88) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQ
EVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF
Ligand information
Ligand ID27A
InChIInChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
InChIKeyKAASZVAHBVMHCO-NXVVXOECSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccccc2CN=NC(=S)N
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccccc2C/N=N\C(=S)N
ACDLabs 10.04S=C(/N=N\Cc2c(N1CCN(C)CC1)cccc2)N
CACTVS 3.341CN1CCN(CC1)c2ccccc2CN=NC(N)=S
FormulaC13 H19 N5 S
Name(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
ChEMBL
DrugBankDB06941
ZINCZINC000053683725
PDB chain3gk2 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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PDB3gk2 Small molecules bound to unique sites in the target protein binding cleft of calcium-bound S100B as characterized by nuclear magnetic resonance and X-ray crystallography.
Resolution1.984 Å
Binding residue
(original residue number in PDB)		H42 F43
Binding residue
(residue number reindexed from 1)		H42 F43
Annotation score1
Binding affinityMOAD: Kd=2mM
PDBbind-CN: -logKd/Ki=2.70,Kd=2mM
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:3gk2, PDBe:3gk2, PDBj:3gk2
PDBsum3gk2
PubMed19469484
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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