Structure of PDB 6yi8 Chain B Binding Site BS01

Receptor Information
>6yi8 Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTV
AVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIV
ECAAKGNLREFLRARRPPPLSFPVLVSCAYQVARGMQYLESRKCIHRDLA
ARNVLVTEDNVMKIADFGLPVKWMAPEALFDRVYTHQSDVWSFGILLWEI
FTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQ
RPTFKQLVEALDKVLLAVSE
Ligand information
Ligand IDFGF
InChIInChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)
InChIKeyBHKDKKZMPODMIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
OpenEye OEToolkits 2.0.6CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC
FormulaC25 H30 N8 O4
NameN-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;
Roblitinib;
FGF-401
ChEMBLCHEMBL3908979
DrugBankDB16845
ZINCZINC000644165879
PDB chain6yi8 Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yi8 Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		L473 V481 R483 V500 C552 A553 A554 L619
Binding residue
(residue number reindexed from 1)		L23 V31 R33 V50 C102 A103 A104 L155
Annotation score1
Binding affinityBindingDB: IC50=1.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D148 R152 N153 D166
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:6yi8, PDBe:6yi8, PDBj:6yi8
PDBsum6yi8
PubMed32930584
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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