Structure of PDB 5r88 Chain A Binding Site BS01

Receptor Information

>5r88 Chain A (length=152) Species: 9606 (Homo sapiens)

APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGE
ESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFV
FNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQF
VS

Ligand information

• Ligand ID: LWA
• InChI: InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
• InChIKey: FSZYBIFIACXSAG-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)N)NC(=O)C2CCCO2
  CACTVS 3.385: NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
  OpenEye OEToolkits 2.0.6: c1cc(ccc1C(=O)N)NC(=O)[C@@H]2CCCO2
  CACTVS 3.385: NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
• Formula: C12 H14 N2 O3
• Name: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
• ZINC: ZINC000000804618
• PDB chain: 5r88 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5r88 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.
• Resolution: 1.48 Å
• Binding residue (original residue number in PDB): Y24 E25 L26 L80 V132
• Binding residue (residue number reindexed from 1): Y24 E25 L26 L80 V132
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005125 cytokine activity

Biological Process

• GO:0006954 inflammatory response
• GO:0006955 immune response

Cellular Component

• GO:0005615 extracellular space

External links

• PDB: RCSB:5r88, PDBe:5r88, PDBj:5r88
• PDBsum: 5r88
• PubMed: 32543856
• UniProt: P01584|IL1B_HUMAN Interleukin-1 beta (Gene Name=IL1B)