Structure of PDB 2wu6 Chain A Binding Site BS01

Receptor Information
>2wu6 Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHARGKSQV
ALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMC
IAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTD
LKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDHEHHTT
IVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHENREHL
VMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENCKPLKS
YMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPEERSFH
Ligand information
Ligand IDDKI
InChIInChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChIKeyARIOBGGRZJITQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 10.04S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
FormulaC15 H13 F2 N7 O2 S2
Name5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
CDK 1/2 INHIBITOR
ChEMBLCHEMBL261720
DrugBankDB07664
ZINCZINC000012355112
PDB chain2wu6 Chain A Residue 1484 [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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PDB2wu6 Specific Clk Inhibitors from a Novel Chemotype for Regulation of Alternative Splicing.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		L162 V170 A184 V220 F236 L239 G240 K241 L290 D320
Binding residue
(residue number reindexed from 1)		L29 V37 A51 V87 F103 L106 G107 K108 L157 D187
Annotation score1
Binding affinityMOAD: ic50=29.2nM
PDBbind-CN: -logKd/Ki=7.53,IC50=29.2nM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D283 K285 N288 D320 T337
Catalytic site (residue number reindexed from 1) D150 K152 N155 D187 T204
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
View graph for
Biological Process
External links
PDB RCSB:2wu6, PDBe:2wu6, PDBj:2wu6
PDBsum2wu6
PubMed21276940
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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