Structure of PDB 4xcu Chain A Binding Site BS01

Receptor Information
>4xcu Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPLDPLWEFPRDRLVLGKPLGEGQVVRAEAFGMDPARPDQASTVAVKML
KDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAK
GNLREFLRARRPPGSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLA
ARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDR
VYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHC
PPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSH
Ligand information
Ligand ID40M
InChIInChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)
InChIKeyRZCMOTRUCYNDLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C
ACDLabs 12.01O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
CACTVS 3.385CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl
FormulaC26 H24 Cl2 N4 O3
NameN-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide;
BLU9931 bound form
ChEMBL
DrugBank
ZINC
PDB chain4xcu Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4xcu First Selective Small Molecule Inhibitor of FGFR4 for the Treatment of Hepatocellular Carcinomas with an Activated FGFR4 Signaling Pathway.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		K503 E520 M524 V550 C552 A553 G556 L619 A629 D630
Binding residue
(residue number reindexed from 1)		K48 E65 M69 V95 C97 A98 G101 L155 A165 D166
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Kd=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 A614 R616 N617 D630 R650
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D166 R186
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:4xcu, PDBe:4xcu, PDBj:4xcu
PDBsum4xcu
PubMed25776529
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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