Structure of PDB 8p08 Chain A Binding Site BS01

Receptor Information
>8p08 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNV
DRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGL
STYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILF
VQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYR
APEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILG
PLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVE
HERLFDLIQKMLEYDPAKRITLREALKHPFFDLLK
Ligand information
Ligand IDWAZ
InChIInChI=1S/C18H22N4O2S/c1-11(2)6-13(9-24-3)20-18-21-15(17(23)22-18)7-12-4-5-14-16(8-12)25-10-19-14/h4-5,7-8,10-11,13H,6,9H2,1-3H3,(H2,20,21,22,23)/b15-7-/t13-/m1/s1
InChIKeyCHQYAWLKOUOTQO-QVYJARAXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H](COC)NC1=N/C(=C\c2ccc3c(c2)scn3)/C(=O)N1
CACTVS 3.385COC[C@@H](CC(C)C)NC1=NC(=C\c2ccc3ncsc3c2)/C(=O)N1
OpenEye OEToolkits 2.0.7CC(C)CC(COC)NC1=NC(=Cc2ccc3c(c2)scn3)C(=O)N1
CACTVS 3.385COC[CH](CC(C)C)NC1=NC(=Cc2ccc3ncsc3c2)C(=O)N1
FormulaC18 H22 N4 O2 S
Name(4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain8p08 Chain A 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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PDB8p08 Crystal structure of human CLK1 bound in complex with Leucettinib-21
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L167 E169 F172 A189 K191 F241 L243 L244 S247 L295 D325
Binding residue
(residue number reindexed from 1)		L21 E23 F26 A43 K45 F95 L97 L98 S101 L149 D179
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:8p08, PDBe:8p08, PDBj:8p08
PDBsum8p08
PubMed38051674
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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