Structure of PDB 5r8j Chain A Binding Site BS01

Receptor Information
>5r8j 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 IDS8D
InChIInChI=1S/C10H20N2O2/c1-4-11-10(13)6-12-5-9(3)14-7-8(12)2/h8-9H,4-7H2,1-3H3,(H,11,13)/t8-,9+/m0/s1
InChIKeyYXUGPUQOOJOCPJ-DTWKUNHWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)CN1CC(OCC1C)C
CACTVS 3.385CCNC(=O)CN1C[CH](C)OC[CH]1C
OpenEye OEToolkits 2.0.6CCNC(=O)CN1C[C@H](OC[C@@H]1C)C
CACTVS 3.385CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C
FormulaC10 H20 N2 O2
Name2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide
ChEMBL
DrugBank
ZINCZINC000045838934
PDB chain5r8j 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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PDB5r8j 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.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		M20 Q38 V41 K65
Binding residue
(residue number reindexed from 1)		M20 Q38 V41 K65
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5r8j, PDBe:5r8j, PDBj:5r8j
PDBsum5r8j
PubMed32543856
UniProtP01584|IL1B_HUMAN Interleukin-1 beta (Gene Name=IL1B)

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