Structure of PDB 8p04 Chain A Binding Site BS01

Receptor Information
>8p04 Chain A (length=321) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNV
DRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGL
STYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILF
VQSDYTEAERTLINPDIKVVDFGSATYDDESTRHYRAPEVILALGWSQPC
DVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQKTRKRK
YFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLIQKMLEY
DPAKRITLREALKHPFFDLLK
Ligand information
Ligand IDWAK
InChIInChI=1S/C21H22N4OS/c26-19-17(6-12-1-2-16-18(7-12)27-11-22-16)23-20(24-19)25-21-8-13-3-14(9-21)5-15(4-13)10-21/h1-2,6-7,11,13-15H,3-5,8-10H2,(H2,23,24,25,26)/b17-6-/t13-,14+,15-,21-
InChIKeyHEVBCYZPXGZFGS-KDBINBPISA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
CACTVS 3.385O=C1NC(=NC1=Cc2ccc3ncsc3c2)NC45CC6CC(CC(C6)C4)C5
OpenEye OEToolkits 2.0.7c1cc2c(cc1C=C3C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
OpenEye OEToolkits 2.0.7c1cc2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2
FormulaC21 H22 N4 O S
Name(4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
ChEMBL
DrugBank
ZINC
PDB chain8p04 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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PDB8p04 Crystal structure of human CLK1 bound in complex with Leucettinib-92
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L167 G168 A189 K191 F241 L244 E292 L295 V324 D325
Binding residue
(residue number reindexed from 1)		L21 G22 A43 K45 F95 L98 E146 L149 V170 D171
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:8p04, PDBe:8p04, PDBj:8p04
PDBsum8p04
PubMed37487467
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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