Structure of PDB 8swe Chain B Binding Site BS01

Receptor Information
>8swe Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVK
MLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLRARRPPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAA
RNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRV
YTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCT
NELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNE
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 B Residue 804 [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]
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)		C491 F492 V495 A515 K517 V564 Y566 A567 L633 D644
Binding residue
(residue number reindexed from 1)		C24 F25 V28 A48 K50 V97 Y99 A100 L154 D165
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)

[Back to BioLiP]