Structure of PDB 5r8i Chain A Binding Site BS01

Receptor Information
>5r8i Chain A (length=152) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGE
ESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFV
FNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQF
VS
Ligand information
Ligand IDA7N
InChIInChI=1S/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyLQISONQSSGPXMA-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1)[CH](C)N
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1)C(C)N
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCOc1ccc(cc1)[C@@H](C)N
FormulaC10 H15 N O
Name(1~{R})-1-(4-ethoxyphenyl)ethanamine
ChEMBL
DrugBank
ZINCZINC000000295638
PDB chain5r8i Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5r8i Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		E25 L26 P131
Binding residue
(residue number reindexed from 1)		E25 L26 P131
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
Biological Process
GO:0006954 inflammatory response
GO:0006955 immune response
Cellular Component
GO:0005615 extracellular space

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Biological Process
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Cellular Component
External links
PDB RCSB:5r8i, PDBe:5r8i, PDBj:5r8i
PDBsum5r8i
PubMed32543856
UniProtP01584|IL1B_HUMAN Interleukin-1 beta (Gene Name=IL1B)

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