Structure of PDB 5dkr Chain B Binding Site BS01

Receptor Information
>5dkr Chain B (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 ID5CZ
InChIInChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
InChIKeyOSSYTOVYXCAWPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N
CACTVS 3.385NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)Oc4ccc(cc4)C(=N)N
ACDLabs 12.01c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H])N)c3cc4c(n3)cc(cc4)/C(N)=N
FormulaC22 H19 N5 O
Name2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
ChEMBLCHEMBL289577
DrugBank
ZINCZINC000004534051
PDB chain5dkr Chain A Residue 103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dkr Small Molecule Inhibitors of Ca(2+)-S100B Reveal Two Protein Conformations.
Resolution1.742 Å
Binding residue
(original residue number in PDB)		M0 V8 D12
Binding residue
(residue number reindexed from 1)		M1 V9 D13
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.22,Kd=6.0uM
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:5dkr, PDBe:5dkr, PDBj:5dkr
PDBsum5dkr
PubMed26727270
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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