Structure of PDB 6z51 Chain A Binding Site BS01

Receptor Information
>6z51 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 IDQ8B
InChIInChI=1S/C27H35N7O4/c1-33-10-5-11-34(2)24(36)16-38-22-12-20(32-27-25-18(14-33)13-28-26(25)29-17-30-27)8-9-21(22)37-15-23(35)31-19-6-3-4-7-19/h8-9,12-13,17,19H,3-7,10-11,14-16H2,1-2H3,(H,31,35)(H2,28,29,30,32)
InChIKeyMUBFRUUNEUDLMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OCC(=O)NC5CCCC5
OpenEye OEToolkits 2.0.7CN1CCCN(C(=O)COc2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5ncn4)C1)C
FormulaC27 H35 N7 O4
NameN-cyclopentyl-2-[(11,15-dimethyl-10-oxo-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-6-yl)oxy]acetamide
ChEMBL
DrugBank
ZINC
PDB chain6z51 Chain A Residue 519 [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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PDB6z51 Crystal structure of CLK3 in complex with macrocycle ODS2002941
Resolution1.92 Å
Binding residue
(original residue number in PDB)		L162 G163 E164 F167 A184 E237 L239 N242 E287 L290
Binding residue
(residue number reindexed from 1)		L29 G30 E31 F34 A51 E104 L106 N109 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:6z51, PDBe:6z51, PDBj:6z51
PDBsum6z51
PubMed
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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