Structure of PDB 6z53 Chain A Binding Site BS01

Receptor Information
>6z53 Chain A (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 IDQ7Z
InChIInChI=1S/C23H30N6O4/c1-28-7-4-8-29(2)20(30)14-33-19-11-17(5-6-18(19)32-10-9-31-3)27-23-21-16(13-28)12-24-22(21)25-15-26-23/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H2,24,25,26,27)
InChIKeyHGGMHYCPDXPSRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[nH]c4ncn3)C1)C
CACTVS 3.385COCCOc1ccc2Nc3ncnc4[nH]cc(CN(C)CCCN(C)C(=O)COc1c2)c34
FormulaC23 H30 N6 O4
Name6-(2-methoxyethoxy)-11,15-dimethyl-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
ChEMBLCHEMBL2407901
DrugBank
ZINCZINC000096273715
PDB chain6z53 Chain A Residue 517 [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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PDB6z53 Crystal structure of CLK3 in complex with macrocycle ODS2003128
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L162 E164 F167 A184 E237 L239 N242 E245 E287 L290
Binding residue
(residue number reindexed from 1)		L29 E31 F34 A51 E104 L106 N109 E112 E154 L157
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:6z53, PDBe:6z53, PDBj:6z53
PDBsum6z53
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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