Structure of PDB 7v29 Chain B Binding Site BS01

Receptor Information
>7v29 Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIH
RDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEA
LFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDR
PPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV
Ligand information
Ligand ID5JR
InChIInChI=1S/C33H42N8O5/c1-5-29(42)35-27-10-7-8-11-28(27)36-32-34-21-23-22-41(24-18-25(45-3)20-26(19-24)46-4)33(44)40(31(23)37-32)13-9-12-38-14-16-39(17-15-38)30(43)6-2/h7-8,10-11,18-21H,5-6,9,12-17,22H2,1-4H3,(H,35,42)(H,34,36,37)
InChIKeyYKUVMKFEISXAJC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccccc1Nc2ncc3CN(C(=O)N(CCCN4CCN(CC4)C(=O)CC)c3n2)c5cc(OC)cc(OC)c5
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccccc1Nc2ncc3c(n2)N(C(=O)N(C3)c4cc(cc(c4)OC)OC)CCCN5CCN(CC5)C(=O)CC
FormulaC33 H42 N8 O5
NameN-[2-[[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-1-[3-(4-propanoylpiperazin-1-yl)propyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7v29 Chain B 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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PDB7v29 Structure-based design of a dual-warhead covalent inhibitor of FGFR4.
Resolution1.983 Å
Binding residue
(original residue number in PDB)		L473 G474 E475 C477 V481 R483 K503 E520 M524 V550 E551 C552 A553 L619 A629 D630
Binding residue
(residue number reindexed from 1)		L20 G21 E22 C24 V28 R30 K50 E67 M71 V97 E98 C99 A100 L159 A169 D170
Annotation score1
Enzymatic activity
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:7v29, PDBe:7v29, PDBj:7v29
PDBsum7v29
PubMed36697897
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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