Structure of PDB 4twt Chain B Binding Site BS02

Receptor Information
>4twt Chain B (length=139) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKPVAHVVANPQAEGQLQWLNRLLANGVELRDNQLVVPSEGLYLIYSQVL
FKGQGCPSTHVLLTHTISRIAVSYQTKVNLLSAIKSPCQRETAKPWYEPI
YLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIAL
Ligand information
Ligand ID38A
InChIInChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
InChIKeyRZPWWYFQBDXLBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(c(c(c1CO)C)CO)C)CO
CACTVS 3.385Cc1c(CO)c(C)c(CO)c(C)c1CO
ACDLabs 12.01OCc1c(c(c(c(c1C)CO)C)CO)C
FormulaC12 H18 O3
Name(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
ChEMBL
DrugBank
ZINCZINC000030836071
PDB chain4twt Chain E Residue 103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4twt Subunit disassembly and inhibition of TNF alpha by a semi-synthetic bicyclic peptide.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		H15 Y59
Binding residue
(residue number reindexed from 1)		H6 Y46
Annotation score1
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:4twt, PDBe:4twt, PDBj:4twt
PDBsum4twt
PubMed25614525
UniProtP01375|TNFA_HUMAN Tumor necrosis factor (Gene Name=TNF)

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