Structure of PDB 3gk1 Chain A Binding Site BS03

Receptor Information
>3gk1 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 ID32A
InChIInChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyCUKZXTKQBXLMDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
ACDLabs 10.04O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC
CACTVS 3.341CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC
FormulaC13 H17 N3 O2 S
Name2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
ChEMBL
DrugBankDB07004
ZINCZINC000004364330
PDB chain3gk1 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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PDB3gk1 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A83 F87
Binding residue
(residue number reindexed from 1)		A83 F87
Annotation score1
Binding affinityMOAD: Kd=80uM
PDBbind-CN: -logKd/Ki=4.10,Kd=80uM
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:3gk1, PDBe:3gk1, PDBj:3gk1
PDBsum3gk1
PubMed19469484
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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