Structure of PDB 7kie Chain B Binding Site BS01

Receptor Information
>7kie Chain B (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVA
VKMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIFE
YASKGNLREYLRARRPPGPEEQMTFKDLVSCTYQLARGMEYLASQKCIHR
DLAARNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEAL
FDRVYTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKP
ANCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNE
Ligand information
Ligand IDWF7
InChIInChI=1S/C24H28N8O/c1-4-24(33)25-19-8-5-18(6-9-19)7-10-20-26-21(27-22-15-17(2)29-30-22)16-23(28-20)32-13-11-31(3)12-14-32/h4-10,15-16H,1,11-14H2,2-3H3,(H,25,33)(H2,26,27,28,29,30)/b10-7+
InChIKeyYSDWTPVGKQWXNG-JXMROGBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)C=Cc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
ACDLabs 12.01n4c(C)cc(Nc3cc(N1CCN(C)CC1)nc([C@H]=[C@H]c2ccc(cc2)NC(=O)/C=C)n3)n4
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(C=Cc4ccc(NC(=O)C=C)cc4)n2
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(\C=C\c4ccc(NC(=O)C=C)cc4)n2
FormulaC24 H28 N8 O
NameN-{4-[(E)-2-{4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}ethenyl]phenyl}prop-2-enamide
ChEMBLCHEMBL4793382
DrugBank
ZINC
PDB chain7kie Chain B Residue 801 [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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PDB7kie Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		L487 G488 G490 C491 A515 E565 Y566 A567 G570 L633
Binding residue
(residue number reindexed from 1)		L22 G23 G25 C26 A50 E100 Y101 A102 G105 L158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D626 R630 N631 D644
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169
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:7kie, PDBe:7kie, PDBj:7kie
PDBsum7kie
PubMed33488969
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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