Structure of PDB 6z52 Chain A Binding Site BS01

Receptor Information
>6z52 Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKRSSRSVEDDKEGHLVCRIGDWLQERYEIVGNLGEGTFGKVVECLDHAR
GKSQVALKIIRNVGKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNF
HGHMCIAFELLGKNTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQ
LTHTDLKPENILFVNSEFETLYNEHKSCEEKSVKNTSIRVADFGSATFDH
EHHTTIVATRHYRPPEVILELGWAQPCDVWSIGCILFEYYRGFTLFQTHE
NREHLVMMEKILGPIPSHMIHRTRKQKYFYKGGLVWDENSSDGRYVKENC
KPLKSYMLQDSLEHVQLFDLMRRMLEFDPAQRITLAEALLHPFFAGLTPE
ERSF
Ligand information
Ligand IDQ8T
InChIInChI=1S/C25H34N8O2/c1-30-9-11-33(12-10-30)20-6-5-19-13-21(20)35-16-22(34)32(3)8-4-7-31(2)15-18-14-26-24-23(18)25(29-19)28-17-27-24/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H2,26,27,28,29)
InChIKeySOJXCMRVYOLJEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C
FormulaC25 H34 N8 O2
Name11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
ChEMBL
DrugBank
ZINC
PDB chain6z52 Chain A Residue 515 [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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PDB6z52 Crystal structure of CLK3 in complex with macrocycle ODS2003136
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L162 F167 V170 A184 L239 N242 E245 E287 L290
Binding residue
(residue number reindexed from 1)		L34 F39 V42 A56 L111 N114 E117 E159 L162
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6z52, PDBe:6z52, PDBj:6z52
PDBsum6z52
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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