Structure of PDB 4r6v Chain A Binding Site BS01

Receptor Information
>4r6v Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDQA
STVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLY
VILECAAKGNLREFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKCIH
RDLAARNVLVTEDNVMKIADFGLAPVKWMAPEALFDEVYTHQSDVWSFGI
LLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWH
AAPSQRPTFKQLVEALDKVLLAV
Ligand information
Ligand IDFI3
InChIInChI=1S/C34H38Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h6-13,18-19,21H,5,14-17,20H2,1-4H3,(H,40,45)(H,41,46)(H,37,38,39)
InChIKeyJQGSJUDIVJFQRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc3ccc(cc3)N4CCN(C)CC4)Cc5ccc(NC(=O)CC)cc5
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN(c2cc(ncn2)Nc3ccc(cc3)N4CCN(CC4)C)C(=O)Nc5c(c(cc(c5Cl)OC)OC)Cl
CACTVS 3.385CCC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c3cc(Nc4ccc(cc4)N5CCN(C)CC5)ncn3)cc1
FormulaC34 H38 Cl2 N8 O4
NameN-[4-({[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino}methyl)phenyl]propanamide
ChEMBL
DrugBank
ZINCZINC000263620615
PDB chain4r6v 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

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PDB4r6v Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Resolution2.353 Å
Binding residue
(original residue number in PDB)		L473 G474 E475 C477 F478 K503 E520 I534 L550 C552 A553 G556 E560 L619 A629 D630 F631
Binding residue
(residue number reindexed from 1)		L31 G32 E33 C35 F36 K56 E73 I87 L103 C105 A106 G109 E113 L159 A169 D170 F171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.45,IC50=35.3nM
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:4r6v, PDBe:4r6v, PDBj:4r6v
PDBsum4r6v
PubMed25349422
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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