Structure of PDB 8kh9 Chain A Binding Site BS01

Receptor Information
>8kh9 Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIMECA
AKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYL
ESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPV
KWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLR
EGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSE
Ligand information
Ligand IDVVW
InChIInChI=1S/C32H35Cl2N9O6/c1-20(30-23(33)15-36-16-24(30)34)49-26-12-28(37-14-22(26)13-35)39-32(46)40-31-27(48-10-7-42-5-8-47-9-6-42)11-21(25(19-44)38-31)17-43-4-3-41(2)18-29(43)45/h11-12,14-16,19-20H,3-10,17-18H2,1-2H3,(H2,37,38,39,40,46)/t20-/m1/s1
InChIKeyAEFSLXKVONEDJJ-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5
OpenEye OEToolkits 2.0.7C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5
CACTVS 3.385C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl
CACTVS 3.385C[CH](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl
FormulaC32 H35 Cl2 N9 O6
Name1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain8kh9 Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8kh9 Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		L473 R483 M550 C552 A553 A554 K555 N557 R616 L619
Binding residue
(residue number reindexed from 1)		L20 R30 M97 C99 A100 A101 K102 N104 R163 L166
Annotation score1
External links
PDB RCSB:8kh9, PDBe:8kh9, PDBj:8kh9
PDBsum8kh9
PubMed38348819
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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