Structure of PDB 5unp Chain B Binding Site BS01

Receptor Information
>5unp Chain B (length=347) 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
PLRRYLTSEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARLR
Ligand information
Ligand ID8FY
InChIInChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)
InChIKeyPMWVYONICYRLNY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
OpenEye OEToolkits 2.0.6CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5
CACTVS 3.385CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
FormulaC21 H18 N8
NameN~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBLCHEMBL4797564
DrugBank
ZINC
PDB chain5unp Chain B Residue 2501 [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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PDB5unp A novel CLK inhibitor exhibits anti-tumor efficacies via modulating pre-mRNA splicing and targeting a MYC-dependent vulnerability
Resolution2.92 Å
Binding residue
(original residue number in PDB)		L169 G170 E171 V177 K193 F243 L246 G247 L297 V326 D327
Binding residue
(residue number reindexed from 1)		L33 G34 E35 V41 K57 F107 L110 G111 L161 V190 D191
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5unp, PDBe:5unp, PDBj:5unp
PDBsum5unp
PubMed
UniProtP49760|CLK2_HUMAN Dual specificity protein kinase CLK2 (Gene Name=CLK2)

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