Structure of PDB 6fyo Chain A Binding Site BS01

Receptor Information
>6fyo Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVD
RYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLS
TYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFV
QSDYTEAYNKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEV
ILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPK
HMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRRCKPLKEFMLSQDVEHERL
FDLIQKMLEYDPAKRITLREALKHPFFDLLK
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 chain6fyo 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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PDB6fyo X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L167 A189 K191 F241 L244 G245 L246 L295 V324 D325
Binding residue
(residue number reindexed from 1)		L20 A42 K44 F94 L97 G98 L99 L148 V174 D175
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D141 K143 N146 D175 T192
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:6fyo, PDBe:6fyo, PDBj:6fyo
PDBsum6fyo
PubMed29985556
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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