Structure of PDB 4pe7 Chain A Binding Site BS01

Receptor Information
>4pe7 Chain A (length=92) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKE
QEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE
Ligand information
Ligand IDODN
InChIInChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h9-13,15-16,21,23-25H,4-8H2,1-3H3/t9-,10+,11+,12+,13-,15-,16+,18-,19+,20-/m1/s1
InChIKeyRWELMBQGCLVKOE-ZJOCIWLNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C@]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O
CACTVS 3.385C[CH]1[CH]2CC[CH]3[C]45CO[C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3([CH]2O)C1=O
ACDLabs 12.01O=C2C(C)C4CCC3C51C(C(O)C(O)(OC1)C23C4O)C(CCC5O)(C)C
CACTVS 3.385C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O
OpenEye OEToolkits 1.9.2CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5O)(C)C)O)O
FormulaC20 H30 O6
Name(1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one
ChEMBL
DrugBank
ZINCZINC000263621003
PDB chain4pe7 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pe7 Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Resolution1.652 Å
Binding residue
(original residue number in PDB)		F43 C84
Binding residue
(residue number reindexed from 1)		F44 C85
Annotation score1
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:4pe7, PDBe:4pe7, PDBj:4pe7
PDBsum4pe7
PubMed25268459
UniProtP02638|S100B_BOVIN Protein S100-B (Gene Name=S100B)

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