Structure of PDB 8swe Chain A Binding Site BS02

Receptor Information
>8swe Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVK
MLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLRARRPEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARN
VLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRVYT
HQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNE
LYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTT
Ligand information
Ligand IDWXQ
InChIInChI=1S/C23H21N5O2/c1-4-18(29)27-16-9-5-15(6-10-16)21-19(14-7-11-17(30-3)12-8-14)20-22(24)25-13-26-23(20)28(21)2/h4-13H,1H2,2-3H3,(H,27,29)(H2,24,25,26)
InChIKeyPVEZIQYTTJVILM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(OC)cc1
CACTVS 3.385COc1ccc(cc1)c2c(n(C)c3ncnc(N)c23)c4ccc(NC(=O)C=C)cc4
OpenEye OEToolkits 2.0.7Cn1c(c(c2c1ncnc2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C
FormulaC23 H21 N5 O2
NameN-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain8swe Chain A Residue 803 [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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PDB8swe Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		L487 C491 V495 A515 K517 V564 Y566 A567 L633 D644
Binding residue
(residue number reindexed from 1)		L20 C24 V28 A48 K50 V97 Y99 A100 L152 D163
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8swe, PDBe:8swe, PDBj:8swe
PDBsum8swe
PubMed38300868
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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