Structure of PDB 7dtz Chain A Binding Site BS01

Receptor Information
>7dtz 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
KMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVEC
AAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQY
LESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLP
VKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLL
REGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
Ligand information
Ligand IDHHL
InChIInChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30)
InChIKeyGRLPJXHTSUIFNY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)NC(=O)C(=C)F
CACTVS 3.385COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl
FormulaC23 H21 Cl2 F N4 O4
NameN-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
ChEMBLCHEMBL4757810
DrugBank
ZINC
PDB chain7dtz 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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PDB7dtz Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		V481 R483 A501 K503 E520 M524 I534 V550 C552 A553 A554 G556 L619 D630
Binding residue
(residue number reindexed from 1)		V29 R31 A49 K51 E68 M72 I82 V98 C100 A101 A102 G104 L167 D178
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D160 R164 N165 D178
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
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Biological Process
External links
PDB RCSB:7dtz, PDBe:7dtz, PDBj:7dtz
PDBsum7dtz
PubMed33859803
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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