Structure of PDB 5mu8 Chain G Binding Site BS02

Receptor Information
>5mu8 Chain G (length=149) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLI
YSQVLFKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETPEG
AEAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
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 H Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mu8 Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L55 L157
Binding residue
(residue number reindexed from 1)		L47 L149
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

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

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