Structure of PDB 5xfj Chain A Binding Site BS01

Receptor Information
>5xfj Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAV
KMLKDDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIMECAAK
GNLREFLRARRPPGPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARN
VLVTEDNVMKIADFGLLPVKWMAPEALFDRVYTHQSDVWSFGILLWEIFT
LGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRP
TFKQLVEALDKVLLAV
Ligand information
Ligand ID6LF
InChIInChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
InChIKeyGKJCVYLDJWTWQU-CXLRFSCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C=Cc4cnn(c4)CCO
CACTVS 3.385C[CH](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
OpenEye OEToolkits 2.0.6C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C/c4cnn(c4)CCO
CACTVS 3.385C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
FormulaC21 H19 Cl2 N5 O2
Name2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;
LY2874455
ChEMBLCHEMBL3828009
DrugBankDB13022
ZINCZINC000073069242
PDB chain5xfj Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xfj LY2874455 potently inhibits FGFR gatekeeper mutants and overcomes mutation-based resistance.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		L473 E475 K503 A553 A554 G556 N557 L619
Binding residue
(residue number reindexed from 1)		L21 E23 K51 A98 A99 G101 N102 L152
Annotation score1
Binding affinityBindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5xfj, PDBe:5xfj, PDBj:5xfj
PDBsum5xfj
PubMed30298149
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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