Structure of PDB 7kia Chain B Binding Site BS01

Receptor Information
>7kia 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]
ELPEDPKWEFPRDKLTLGKPLGEGCFGQVVMAEAVGIDKDKPKEAVTVAV
KMLKDDATEKDLSDLVSEMEMMKMIGKHKNIINLLGACTQDGPLYVIFEY
ASKGNLREYLRARRPPEQMTFKDLVSCTYQLARGMEYLASQKCIHRDLAA
RNVLVTENNVMKIADFGLARDINNIDYYKKTTNGRLPVKWMAPEALFDRV
YTHQSDVWSFGVLMWEIFTLGGSPYPGIPVEELFKLLKEGHRMDKPANCT
NELYMMMRDCWHAVPSQRPTFKQLVEDLDRILTLTTNE
Ligand information
Ligand IDWFD
InChIInChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
InChIKeyGPGFFJPUFNKAFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2cc(Nc3[nH]nc(C)c3)nc(n2)c4ccc(cc4)C5CCN(CC5)C(=O)C=C
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)c3ccc(cc3)C4CCN(CC4)C(=O)C=C)N5CCN(CC5)C
ACDLabs 12.01CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
FormulaC27 H34 N8 O
Name1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
ChEMBLCHEMBL4783926
DrugBank
ZINC
PDB chain7kia Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kia Discovery of Aminopyrazole Derivatives as Potent Inhibitors of Wild-Type and Gatekeeper Mutant FGFR2 and 3.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		L487 G488 G490 C491 V495 A515 K517 Y566 A567 S568 G570 L633
Binding residue
(residue number reindexed from 1)		L21 G22 G24 C25 V29 A49 K51 Y100 A101 S102 G104 L154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D626 R630 N631 D644
Catalytic site (residue number reindexed from 1) D147 R151 N152 D165
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:7kia, PDBe:7kia, PDBj:7kia
PDBsum7kia
PubMed33488969
UniProtP21802|FGFR2_HUMAN Fibroblast growth factor receptor 2 (Gene Name=FGFR2)

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