Structure of PDB 6fyr Chain A Binding Site BS01

Receptor Information
>6fyr Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHA
RGKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFN
FHGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHEN
QLTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFD
HEHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTH
ENREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKEN
CKPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTP
EERSF
Ligand information
Ligand IDEAQ
InChIInChI=1S/C20H21N6O/c1-20(2,3)16-6-4-13(8-21-16)19(27)25-17-12-26-11-14(5-7-18(26)24-17)15-9-22-23-10-15/h4-12,24H,1-3H3,(H,22,23)(H,25,27)
InChIKeyDAHRTDKHKWJXCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1ccc(cn1)C(=O)Nc2[nH]c3ccc(c[n]3c2)c4c[nH]nc4
OpenEye OEToolkits 2.0.6CC(C)(C)c1ccc(cn1)C(=O)NC2=C[N]3=C(N2)C=CC(=C3)c4c[nH]nc4
FormulaC20 H21 N6 O
Name6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6fyr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fyr X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		A184 F236 L238 L239 K241 L290 D320
Binding residue
(residue number reindexed from 1)		A57 F109 L111 L112 K114 L163 D193
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6fyr, PDBe:6fyr, PDBj:6fyr
PDBsum6fyr
PubMed29985556
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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