Structure of PDB 8y22 Chain B Binding Site BS01

Receptor Information
>8y22 Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELPEDPRWELPRDRLVLGKPLGEGCFGQVVLAEAIGLDKDKPNRVTKVA
VKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVE
YASKGNLREYLQARRPPEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDL
AARNVLVTEDNVMKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFD
RIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSN
CTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
Ligand information
Ligand IDA1LW9
InChIInChI=1S/C25H24N6O2S/c1-4-20(32)29-17-7-5-15(6-8-17)12-31-25-21(24(26)27-13-28-25)22(30-31)19-11-16-9-14(2)10-18(33-3)23(16)34-19/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H2,26,27,28)
InChIKeyZOBPPKHZWZENPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1ccc(cc1)Cn2c3c(c(n2)c4cc5cc(cc(c5s4)OC)C)c(ncn3)N
FormulaC25 H24 N6 O2 S
Name~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain8y22 Chain B 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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PDB8y22 Design, synthesis and biological evaluation of 5-amino-1H-pyrazole-4-carboxamide derivatives as pan-FGFR covalent inhibitors.
Resolution2.792 Å
Binding residue
(original residue number in PDB)		L484 C488 A512 I545 V561 Y563 A564 L630 A640 D641 F642
Binding residue
(residue number reindexed from 1)		L22 C26 A50 I83 V99 Y101 A102 L156 A166 D167 F168
Annotation score1
External links
PDB RCSB:8y22, PDBe:8y22, PDBj:8y22
PDBsum8y22
PubMed38870833
UniProtP11362|FGFR1_HUMAN Fibroblast growth factor receptor 1 (Gene Name=FGFR1)

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