Structure of PDB 3gk4 Chain X Binding Site BS03

Receptor Information
>3gk4 Chain X (length=90) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKE
QEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFE
Ligand information
Ligand ID53A
InChIInChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1
InChIKeyJTPUHTLSVQEMRB-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
ACDLabs 10.04O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC
CACTVS 3.341CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)SC(C(=O)C)C(=O)OCC
FormulaC18 H20 N4 O5 S
Nameethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
ChEMBL
DrugBank
ZINCZINC000103527628
PDB chain3gk4 Chain X Residue 94 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gk4 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.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H42 F43 L44 E45
Binding residue
(residue number reindexed from 1)		H43 F44 L45 E46
Annotation score1
Binding affinityMOAD: Kd=120uM
PDBbind-CN: -logKd/Ki=3.92,Kd=120uM
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:3gk4, PDBe:3gk4, PDBj:3gk4
PDBsum3gk4
PubMed19469484
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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