Structure of PDB 6q8k Chain A Binding Site BS01

Receptor Information
>6q8k Chain A (length=338) 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
HERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKSI
Ligand information
Ligand IDFG9
InChIInChI=1S/C18H22N6O/c19-16-15-2-4-20-11-13(15)10-14-12-22-18(23-17(14)16)21-3-1-5-24-6-8-25-9-7-24/h2,4,10-12H,1,3,5-9,19H2,(H,21,22,23)
InChIKeyLRBZZLHCFITOFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cncc2c1c(c3c(c2)cnc(n3)NCCCN4CCOCC4)N
CACTVS 3.385Nc1c2ccncc2cc3cnc(NCCCN4CCOCC4)nc13
FormulaC18 H22 N6 O
Name~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
ChEMBLCHEMBL4748345
DrugBank
ZINC
PDB chain6q8k Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q8k New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		L167 F172 V175 A189 K191 F241 L243 L244 K290 N293 L295 V324 D325
Binding residue
(residue number reindexed from 1)		L21 F26 V29 A43 K45 F95 L97 L98 K144 N147 L149 V178 D179
Annotation score1
Binding affinityMOAD: ic50=290nM
PDBbind-CN: -logKd/Ki=6.54,IC50=290nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D142 K144 N147 D179 T196
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:6q8k, PDBe:6q8k, PDBj:6q8k
PDBsum6q8k
PubMed30731399
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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