Structure of PDB 6iup Chain A Binding Site BS01

Receptor Information
>6iup Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLPLDPLWEFPRDRLVLGKPLGEGCFGQVVRAEAFGMDPARPDQASTVA
VKMLKASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRD
LAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALF
DEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPP
HCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAV
Ligand information
Ligand IDAX0
InChIInChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)
InChIKeyHKMTYQNMRIBAHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C
ACDLabs 12.01C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N
CACTVS 3.385Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5
FormulaC24 H20 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}prop-2-enamide
ChEMBLCHEMBL4446835
DrugBank
ZINC
PDB chain6iup 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

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PDB6iup 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C477 V481 A501 K503 V550 C552 A553 L619 D630
Binding residue
(residue number reindexed from 1)		C26 V30 A50 K52 V97 C99 A100 L157 D168
Annotation score1
Binding affinityMOAD: ic50=23.1nM
PDBbind-CN: -logKd/Ki=7.64,IC50=23.1nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) D612 R616 N617 D630
Catalytic site (residue number reindexed from 1) D150 R154 N155 D168
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:6iup, PDBe:6iup, PDBj:6iup
PDBsum6iup
PubMed31335138
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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