Structure of PDB 4tyj Chain A Binding Site BS01

Receptor Information
>4tyj Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGGQVVRAEAFGMDPARPD
QASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGP
LYVIVECAAKGNLREFLRARRPPLSFPVLVSCAYQVARGMQYLESRKCIH
RDLAARNVLVTEDNVMKIADFGLARLPVKWMAPEALFDRVYTHQSDVWSF
GILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMREC
WHAAPSQRPTFKQLVEALDKVLLAVSEE
Ligand information
Ligand ID0LI
InChIInChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChIKeyPHXJVRSECIGDHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5cccnn45)cc2C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
FormulaC29 H27 F3 N6 O
Name3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide;
Ponatinib
ChEMBLCHEMBL1171837
DrugBankDB08901
ZINCZINC000036701290
PDB chain4tyj 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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PDB4tyj Structural analysis of the human fibroblast growth factor receptor 4 kinase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A501 K503 E520 M524 V550 A553 I609 H610 L619 I628 A629 D630 F631
Binding residue
(residue number reindexed from 1)		A56 K58 E75 M79 V105 A108 I149 H150 L159 I168 A169 D170 F171
Annotation score1
Binding affinityBindingDB: IC50=8.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 A614 R616 N617 D630
Catalytic site (residue number reindexed from 1) D152 A154 R156 N157 D170
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:4tyj, PDBe:4tyj, PDBj:4tyj
PDBsum4tyj
PubMed25219510
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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