Structure of PDB 6fyk Chain B Binding Site BS01

Receptor Information
>6fyk Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRAKSVEDDAEGHLIYHVGDWLQERYEIVSTLGEGTFGRVVQCVDHRRG
GARVALKIIKNVEKYKEAARLEINVLEKINEKDPDNKNLCVQMFDWFDYH
GHMCISFELLGLSTFDFLKDNNYLPYPIHQVRHMAFQLCQAVKFLHDNKL
THTDLKPENILFVNSDYELTYNLEKKRDERSVKSTAVRVVDFGSATFDHE
HHSTIVSTRHYRAPEVILELGWSQPCDVWSIGCIIFEYYVGFTLFQTHDN
REHLAMMERILGPIPSRMIRKTRKQKYFYRGRLDWDENTSAGRYVRENCK
PLRRYLTSEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARLRAE
Ligand information
Ligand IDEAZ
InChIInChI=1S/C19H24N4O/c1-12(2)6-16(20)11-24-17-7-15(9-21-10-17)14-4-5-19-18(8-14)13(3)22-23-19/h4-5,7-10,12,16H,6,11,20H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyCEDLXWRFEZCVEU-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OCC(CC(C)C)N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OC[C@H](CC(C)C)N
CACTVS 3.385CC(C)C[C@H](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2
CACTVS 3.385CC(C)C[CH](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2
FormulaC19 H24 N4 O
Name(2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
ChEMBLCHEMBL5287080
DrugBank
ZINC
PDB chain6fyk Chain B Residue 501 [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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PDB6fyk X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		A191 K193 F243 E244 L246 N295 L297 V326 D327
Binding residue
(residue number reindexed from 1)		A55 K57 F107 E108 L110 N159 L161 V190 D191
Annotation score1
Binding affinityMOAD: ic50=3nM
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
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Biological Process
External links
PDB RCSB:6fyk, PDBe:6fyk, PDBj:6fyk
PDBsum6fyk
PubMed29985556
UniProtP49760|CLK2_HUMAN Dual specificity protein kinase CLK2 (Gene Name=CLK2)

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