Structure of PDB 8e1x Chain A Binding Site BS01

Receptor Information
>8e1x Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPEDPKWEFPRDKLTLGKPLGEGAFGQVVMAEAVGIDKDKPKEAVTVAVK
MLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYA
SKGNLREYLRARRPPGMEYSYDINRVPEEQMTFKDLVSCTYQLARGMEYL
ASQKCIHRDLAARNVLVTENNVMKIADFGLARDIYKKTTNGRLPVKWMAP
EALFDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRM
DKPANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILT
Ligand information
Ligand IDU9P
InChIInChI=1S/C23H26N8O2/c1-14(2)30-6-4-20(29-30)19-12-31-22(28-21(19)27-17-5-7-33-13-17)18(11-26-31)15-8-16(10-25-9-15)23(32)24-3/h4,6,8-12,14,17H,5,7,13H2,1-3H3,(H,24,32)(H,27,28)/t17-/m0/s1
InChIKeyXGJBIMKIGAOMPJ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cncc(c1)c2cnn3cc(c(N[C@H]4CCOC4)nc23)c5ccn(n5)C(C)C
ACDLabs 12.01CC(C)n1ccc(n1)c1cn2ncc(c2nc1NC1CCOC1)c1cc(cnc1)C(=O)NC
CACTVS 3.385CNC(=O)c1cncc(c1)c2cnn3cc(c(N[CH]4CCOC4)nc23)c5ccn(n5)C(C)C
OpenEye OEToolkits 2.0.7CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2NC5CCOC5
OpenEye OEToolkits 2.0.7CC(C)n1ccc(n1)c2cn3c(c(cn3)c4cc(cnc4)C(=O)NC)nc2N[C@H]5CCOC5
FormulaC23 H26 N8 O2
Name(5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide
ChEMBLCHEMBL5221518
DrugBank
ZINC
PDB chain8e1x 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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PDB8e1x Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		L487 Y566 A567 S568 N571 R630 L633 D644
Binding residue
(residue number reindexed from 1)		L20 Y99 A100 S101 N104 R163 L166 D177
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:8e1x, PDBe:8e1x, PDBj:8e1x
PDBsum8e1x
PubMed36356320
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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