Structure of PDB 5mu8 Chain L Binding Site BS02

Receptor Information
>5mu8 Chain L (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYL
IYSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQAKPWY
EPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
Ligand information
Ligand IDJNI
InChIInChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
InChIKeyFRBABIFCTILEGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N
FormulaC31 H30 N8
Name~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
ChEMBLCHEMBL4060030
DrugBank
ZINC
PDB chain5mu8 Chain M Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5mu8 Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L57 G121 Y151
Binding residue
(residue number reindexed from 1)		L50 G106 Y136
Annotation score1
Binding affinityBindingDB: IC50=1200nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005164 tumor necrosis factor receptor binding
Biological Process
GO:0006955 immune response
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5mu8, PDBe:5mu8, PDBj:5mu8
PDBsum5mu8
PubMed28300404
UniProtP01375|TNFA_HUMAN Tumor necrosis factor (Gene Name=TNF)

[Back to BioLiP]