Structure of PDB 8kh6 Chain A Binding Site BS01

Receptor Information

>8kh6 Chain A (length=289) Species: 9606 (Homo sapiens)

LPLDPLWEFPRDRLVLGKPLGEGQVVRAEAFGMDPARPDQASTVAVKMLK
DNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKG
NLREFLRARRPPPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHR
DLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEAL
FDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRP
PHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV

Ligand information

• Ligand ID: VVI
• InChI: InChI=1S/C21H17BrCl2N6O4/c1-10(19-13(23)7-26-8-14(19)24)34-16-4-18(27-6-11(16)5-25)29-21(32)30-20-17(33-2)3-12(22)15(9-31)28-20/h3-4,6-8,10,31H,9H2,1-2H3,(H2,27,28,29,30,32)/t10-/m1/s1
• InChIKey: QPFZVILXPYACRC-SNVBAGLBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)CO)Br)OC
  CACTVS 3.385: COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[CH](C)c3c(Cl)cncc3Cl)c(cn2)C#N
  OpenEye OEToolkits 2.0.7: C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)CO)Br)OC
  CACTVS 3.385: COc1cc(Br)c(CO)nc1NC(=O)Nc2cc(O[C@H](C)c3c(Cl)cncc3Cl)c(cn2)C#N
• Formula: C21 H17 Br Cl2 N6 O4
• Name: 1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[5-bromanyl-6-(hydroxymethyl)-3-methoxy-pyridin-2-yl]urea
• PDB chain: 8kh6 Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8kh6 Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
• Resolution: 1.62 Å
• Binding residue (original residue number in PDB): L473 V481 R483 C552 A553 A554 N557 R616 L619 D630
• Binding residue (residue number reindexed from 1): L20 V25 R27 C96 A97 A98 N101 R155 L158 D169
• Annotation score: 1

External links

• PDB: RCSB:8kh6, PDBe:8kh6, PDBj:8kh6
• PDBsum: 8kh6
• PubMed: 38348819
• UniProt: P22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)