Structure of PDB 6rct Chain B Binding Site BS01

Receptor Information
>6rct Chain B (length=351) 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
T
Ligand information
Ligand IDJWN
InChIInChI=1S/C28H30N6O2/c1-28(2,27(36)33-16-14-32(3)15-17-33)23-7-4-21(5-8-23)26(35)31-24-19-34-18-22(6-9-25(34)30-24)20-10-12-29-13-11-20/h4-13,18-19H,14-17H2,1-3H3,(H,31,35)
InChIKeyIEFFSHLHNYVSEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4ccncc4)C(=O)N5CCN(CC5)C
CACTVS 3.385CN1CCN(CC1)C(=O)C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5ccncc5
FormulaC28 H30 N6 O2
Name4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
ChEMBLCHEMBL4531334
DrugBank
ZINC
PDB chain6rct 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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PDB6rct Crystal structure of CLK3 in complex with TP003
Resolution2.32 Å
Binding residue
(original residue number in PDB)		L162 A184 K186 F236 L239 G240 K241 L290 D320
Binding residue
(residue number reindexed from 1)		L29 A51 K53 F103 L106 G107 K108 L157 D187
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:6rct, PDBe:6rct, PDBj:6rct
PDBsum6rct
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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