Structure of PDB 8w5c Chain A Binding Site BS01

Receptor Information

>8w5c Chain A (length=267) Species: 9606 (Homo sapiens)

DLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPRPDQASTVAVK
MLKDDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKG
NLREFLRARRPPGPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNV
LVTEDNVMKIADFGLLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFTL
GGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPT
FKQLVEALDKVLLAVSE

Ligand information

• Ligand ID: VZO
• InChI: InChI=1S/C27H34N8O3/c1-18(2)35-16-21(27(37)32-25-12-22(29-5-10-38-4)20(13-28)14-30-25)26-24(35)11-19(23(17-36)31-26)15-34-8-6-33(3)7-9-34/h11-12,14,16-18H,5-10,15H2,1-4H3,(H2,29,30,32,37)
• InChIKey: JOGBCZWNFGWQHB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)n1cc(c2c1cc(c(n2)C=O)CN3CCN(CC3)C)C(=O)Nc4cc(c(cn4)C#N)NCCOC
  CACTVS 3.385: COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
• Formula: C27 H34 N8 O3
• Name: N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide
• PDB chain: 8w5c Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8w5c Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L473 G474 V481 R483 A501 I534 C552 A553 A554 L619
• Binding residue (residue number reindexed from 1): L21 G22 V29 R31 A48 I78 C96 A97 A98 L151
• Annotation score: 1

External links

• PDB: RCSB:8w5c, PDBe:8w5c, PDBj:8w5c
• PDBsum: 8w5c
• PubMed: 38348819
• UniProt: P22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)