Structure of PDB 3cr4 Chain X Binding Site BS01

Receptor Information
>3cr4 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 IDPNT
InChIInChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKeyXDRYMKDFEDOLFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2
CACTVS 3.341NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N
FormulaC19 H24 N4 O2
Name1,5-BIS(4-AMIDINOPHENOXY)PENTANE
ChEMBLCHEMBL55
DrugBankDB00738
ZINCZINC000001530775
PDB chain3cr4 Chain X Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cr4 Divalent metal ion complexes of S100B in the absence and presence of pentamidine.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		C84 H85 F87
Binding residue
(residue number reindexed from 1)		C85 H86 F88
Annotation score1
Binding affinityMOAD: Kd=53uM
PDBbind-CN: -logKd/Ki=4.28,Kd=53uM
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:3cr4, PDBe:3cr4, PDBj:3cr4
PDBsum3cr4
PubMed18602402
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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