Structure of PDB 6jpe Chain A Binding Site BS01

Receptor Information
>6jpe Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLPLDPLWEFPRDRLVLGKPLGEGGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYL
ESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPV
KWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLR
EGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
Ligand information
Ligand IDBYU
InChIInChI=1S/C27H24Cl2N6O3/c1-5-22(36)33-17-10-6-8-15(2)25(17)34-21-12-18(31-14-32-21)16-9-7-11-30-27(16)35-26-23(28)19(37-3)13-20(38-4)24(26)29/h5-14H,1H2,2-4H3,(H,30,35)(H,33,36)(H,31,32,34)
InChIKeyZQYUWUUBHKOFPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(Cl)c(Nc2ncccc2c3cc(Nc4c(C)cccc4NC(=O)C=C)ncn3)c1Cl
OpenEye OEToolkits 2.0.6Cc1cccc(c1Nc2cc(ncn2)c3cccnc3Nc4c(c(cc(c4Cl)OC)OC)Cl)NC(=O)C=C
FormulaC27 H24 Cl2 N6 O3
NameN-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide
ChEMBLCHEMBL4744686
DrugBank
ZINC
PDB chain6jpe Chain A Residue 801 [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]
PDB6jpe Development of a Potent and Specific FGFR4 Inhibitor for the Treatment of Hepatocellular Carcinoma.
Resolution1.601 Å
Binding residue
(original residue number in PDB)		L473 V481 R483 K503 M524 I534 V550 C552 A553 G556 L619 A629 D630
Binding residue
(residue number reindexed from 1)		L22 V28 R30 K50 M71 I81 V97 C99 A100 G103 L166 A176 D177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D159 R163 N164 D177
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jpe, PDBe:6jpe, PDBj:6jpe
PDBsum6jpe
PubMed33030342
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

[Back to BioLiP]