Structure of PDB 8xlo Chain A Binding Site BS01

Receptor Information
>8xlo Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKV
AVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIV
EYASKGNLREYLQARRPPNPEEQLSSKDLVSCAYQVARGMEYLASKKCIH
RDLAARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEA
LFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDK
PSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQ
Ligand information
Ligand IDA1LVQ
InChIInChI=1S/C34H33N7O5/c1-5-30(42)36-24-13-11-22(12-14-24)15-16-40-32-23(21-41(34(40)44)25-17-26(45-3)19-27(18-25)46-4)20-35-33(39-32)38-29-10-8-7-9-28(29)37-31(43)6-2/h5-14,17-20H,1-2,15-16,21H2,3-4H3,(H,36,42)(H,37,43)(H,35,38,39)
InChIKeyNOZQNRBLSPCZJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)cc(c1)N2Cc3cnc(Nc4ccccc4NC(=O)C=C)nc3N(CCc5ccc(NC(=O)C=C)cc5)C2=O
OpenEye OEToolkits 2.0.7COc1cc(cc(c1)OC)N2Cc3cnc(nc3N(C2=O)CCc4ccc(cc4)NC(=O)C=C)Nc5ccccc5NC(=O)C=C
FormulaC34 H33 N7 O5
NameCXF007;
~{N}-[4-[2-[3-(3,5-dimethoxyphenyl)-2-oxidanylidene-7-[[2-(prop-2-enoylamino)phenyl]amino]-4~{H}-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8xlo Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xlo Design, synthesis, and biological evaluation of selective covalent inhibitors of FGFR4.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		L484 G485 C488 A512 K514 E531 I545 V561 Y563 A564 G567 L630 D641
Binding residue
(residue number reindexed from 1)		L23 G24 C27 A51 K53 E70 I84 V100 Y102 A103 G106 L159 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:0005007 fibroblast growth factor receptor 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:8xlo, PDBe:8xlo, PDBj:8xlo
PDBsum8xlo
PubMed38432058
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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