Structure of PDB 8stg Chain A Binding Site BS01

Receptor Information
>8stg Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGVSEYELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKE
AVTVAVKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPL
YVIVEYASKGNLREYLRARRPPVPEEQMTFKDLVSCTYQLARGMEYLASQ
KCIHRDLAARNVLVTENNVMKIADFGRLPVKWMAPEALFDRVYTHQSDVW
SFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCTNELYMMMR
DCWHAVPSQRPTFKQLVEDLDRILTLT
Ligand information
Ligand IDWCJ
InChIInChI=1S/C28H26FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-15H,1-4H3,(H,35,37)(H2,30,32,33)
InChIKeyYMFWNWAYNXOSLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)c(F)c1
OpenEye OEToolkits 2.0.7Cc1ccnc(n1)Oc2ccc(cc2F)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)c(F)c4
FormulaC28 H26 F N7 O2
NameN-{4-[(5P)-4-amino-5-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}-2-methylpropanamide
ChEMBL
DrugBank
ZINC
PDB chain8stg 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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PDB8stg RLY-4008, the First Highly Selective FGFR2 Inhibitor with Activity across FGFR2 Alterations and Resistance Mutations.
Resolution3.79 Å
Binding residue
(original residue number in PDB)		L487 E489 C491 F492 A515 E534 M538 I548 V564 E565 Y566 A567 N631 L633 A643 D644 F645 G646
Binding residue
(residue number reindexed from 1)		L27 E29 C31 F32 A55 E74 M78 I88 V104 E105 Y106 A107 N161 L163 A173 D174 F175 G176
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:8stg, PDBe:8stg, PDBj:8stg
PDBsum8stg
PubMed37270847
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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