Structure of PDB 8ucb Chain D Binding Site BS01

Receptor Information

>8ucb Chain D (length=291) Species: 9606 (Homo sapiens)

TRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAV
KKLAAMVITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYV
YMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIK
SANILLDEAFTAKISDFGLARASTVMTSRIVGTTAYMAPEALRGEITPKS
DIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKM
NDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA

Ligand information

• Ligand ID: X1T
• InChI: InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1
• InChIKey: OJFHALJCAIWBCB-ZDUSSCGKSA-N
• SMILES:
  ACDLabs 12.01: FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)CC1CCOC1
  CACTVS 3.385: CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC(=O)c4cccc(n4)C(F)F
  CACTVS 3.385: CCOc1cc2nc(C[C@H]3CCOC3)cn2cc1NC(=O)c4cccc(n4)C(F)F
  OpenEye OEToolkits 2.0.7: CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC4
  OpenEye OEToolkits 2.0.7: CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)C[C@H]4CCOC4
• Formula: C21 H22 F2 N4 O3
• Name: 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
• PDB chain: 8ucb Chain D Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ucb The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): M192 V200 A211 Y262 Y264 M265 P266 N267 G268 R273 T280 L318
• Binding residue (residue number reindexed from 1): M30 V38 A49 Y99 Y101 M102 P103 N104 G105 R110 T117 L155
• Annotation score: 1

External links

• PDB: RCSB:8ucb, PDBe:8ucb, PDBj:8ucb
• PDBsum: 8ucb
• PubMed: 38467640
• UniProt: Q9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)