Structure of PDB 6jpj Chain A Binding Site BS01

Receptor Information
>6jpj Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYL
ESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPV
KWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLR
EGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSE
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 chain6jpj Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jpj Characterization of FGF401 as a reversible covalent inhibitor of fibroblast growth factor receptor 4.
Resolution2.638 Å
Binding residue
(original residue number in PDB)		L473 V481 R483 C552 A553 A554 L619
Binding residue
(residue number reindexed from 1)		L20 V28 R30 C99 A100 A101 L166
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.21,IC50=6.2nM
BindingDB: IC50=1.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D159 R163 N164 D177
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
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Biological Process
External links
PDB RCSB:6jpj, PDBe:6jpj, PDBj:6jpj
PDBsum6jpj
PubMed31041948
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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