Structure of PDB 6iuo Chain A Binding Site BS01

Receptor Information
>6iuo Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLAGLVSLDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMARPD
QASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGP
LYVIVECAAKGNLREFLRARRPPGPLSFPVLVSCAYQVARGMQYLESRKC
IHRDLAARNVLVTEDNVMKIADFGLLPVKWMAPEALFDEVYTHQSDVWSF
GILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMREC
WHAAPSQRPTFKQLVEALDKVLLAV
Ligand information
Ligand IDAWX
InChIInChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33)
InChIKeyGXIHBWCRCZNSHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(CNC(=O)C=C)cc5
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)CNC(=O)C=C)C(=O)NN=C4N)C
ACDLabs 12.01C=[C@H]C(=O)NCc1ccc(cc1)n4c(c2oc3c(c2C)cc(C)cc3)c5c(n4)C(NN=C5N)=O
FormulaC25 H22 N6 O3
NameN-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide
ChEMBLCHEMBL4541330
DrugBank
ZINC
PDB chain6iuo 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6iuo Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C477 Q480 V481 A501 E520 V550 C552 A553 L619
Binding residue
(residue number reindexed from 1)		C34 Q37 V38 A56 E75 V105 C107 A108 L161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.79,IC50=16.3nM
BindingDB: IC50=>200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D154 R158 N159 D172
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:6iuo, PDBe:6iuo, PDBj:6iuo
PDBsum6iuo
PubMed31335138
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

[Back to BioLiP]