Structure of PDB 8u1f Chain B Binding Site BS01

Receptor Information
>8u1f Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAVKMLKD
DATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGN
LREYLRARRPPVPEEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAARN
VLVTENNVMKIADFGLALPVKWMAPEALFDRVYTHQSDVWSFGVLMWEIF
TLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMRDCWHAVPSQR
PTFKQLVEDLDRILTLTT
Ligand information
Ligand IDUIM
InChIInChI=1S/C28H27N7O2/c1-16(2)27(36)34-20-9-5-19(6-10-20)24-22(23-25(29)31-15-32-26(23)35(24)4)18-7-11-21(12-8-18)37-28-30-14-13-17(3)33-28/h5-16H,1-4H3,(H,34,36)(H2,29,31,32)
InChIKeyPJTFDPCWAHARFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)cc1
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(cc2)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
CACTVS 3.385CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)cc4
FormulaC28 H27 N7 O2
NameN-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide
ChEMBL
DrugBank
ZINC
PDB chain8u1f Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u1f Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Resolution3.33 Å
Binding residue
(original residue number in PDB)		L487 C491 F492 A515 M538 I548 Y566 A567 R630 N631 L633 A643 F645
Binding residue
(residue number reindexed from 1)		L16 C20 F21 A44 M67 I77 Y95 A96 R149 N150 L152 A162 F164
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:8u1f, PDBe:8u1f, PDBj:8u1f
PDBsum8u1f
PubMed38300868
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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