Structure of PDB 2wu7 Chain A Binding Site BS01

Receptor Information
>2wu7 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQVA
LKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCI
AFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDL
KPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTTI
VATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHLV
MMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKSY
MLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSF
Ligand information
Ligand IDV25
InChIInChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
InChIKeyCXJCGSPAPOTTSF-VURMDHGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1C(=CN)C#N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)/C(=C\N)/C#N
CACTVS 3.341CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1\C(=C/N)C#N
ACDLabs 10.04N#C\C(c2c1ccc(Cl)c(Cl)c1n(c2C(=O)OCC)C)=C\N
OpenEye OEToolkits 1.5.0CCOC(=O)c1c(c2ccc(c(c2n1C)Cl)Cl)C(=CN)C#N
FormulaC15 H13 Cl2 N3 O2
Nameethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
ChEMBLCHEMBL1236620
DrugBankDB08691
ZINCZINC000033295985
PDB chain2wu7 Chain A Residue 1483 [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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PDB2wu7 Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		L162 G163 E164 V170 A184 K186 L239 E287 L290
Binding residue
(residue number reindexed from 1)		L28 G29 E30 V36 A50 K52 L105 E153 L156
Annotation score1
Binding affinityMOAD: ic50=530nM
PDBbind-CN: -logKd/Ki=6.28,IC50=530nM
Enzymatic activity
Catalytic site (original residue number in PDB) D283 K285 N288 D320 T337
Catalytic site (residue number reindexed from 1) D149 K151 N154 D186 T203
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:2wu7, PDBe:2wu7, PDBj:2wu7
PDBsum2wu7
PubMed21276940
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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