Structure of PDB 4qqc Chain A Binding Site BS01

Receptor Information
>4qqc 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
VIVECAAKGNLREFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKCIH
RDLAARNVLVTEDNVMKIADFGLLPVKWMAPEALFDEVYTHQSDVWSFGI
LLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWH
AAPSQRPTFKQLVEALDKVLLAV
Ligand information
Ligand ID37O
InChIInChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
InChIKeyDKHGWJNITASDGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC
CACTVS 3.385CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
ACDLabs 12.01O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
FormulaC35 H40 N8 O4
NameN-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
ChEMBL
DrugBank
ZINCZINC000263620357
PDB chain4qqc 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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PDB4qqc Development of covalent inhibitors that can overcome resistance to first-generation FGFR kinase inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L473 E475 C477 F478 I534 V550 C552 A553 L619 D630
Binding residue
(residue number reindexed from 1)		L31 E33 C35 F36 I87 V103 C105 A106 L159 D170
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.34,IC50=45.3nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4qqc, PDBe:4qqc, PDBj:4qqc
PDBsum4qqc
PubMed25349422
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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