Structure of PDB 8kh8 Chain A Binding Site BS01

Receptor Information
>8kh8 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]
DLPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAV
KMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVILEC
AAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQY
LESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLP
VKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLL
REGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
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 chain8kh8 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8kh8 Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
Resolution1.49 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)		L21 V29 R31 C100 A101 A102 N105 R164 L167 D178
Annotation score1
External links
PDB RCSB:8kh8, PDBe:8kh8, PDBj:8kh8
PDBsum8kh8
PubMed38348819
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

[Back to BioLiP]