Structure of PDB 6q8p Chain A Binding Site BS01

Receptor Information
>6q8p Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVTRHYR
APEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILG
PLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVE
HERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKK
Ligand information
Ligand IDHQB
InChIInChI=1S/C12H9N5O2/c1-13-12-15-6-8-4-7-5-14-3-2-9(7)11(17(18)19)10(8)16-12/h2-6H,1H3,(H,13,15,16)
InChIKeyWJQCMHKMNXKJQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1ncc2cc3cnccc3c(c2n1)[N+]([O-])=O
OpenEye OEToolkits 2.0.6CNc1ncc2cc3cnccc3c(c2n1)[N+](=O)[O-]
FormulaC12 H9 N5 O2
Name~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine
ChEMBLCHEMBL4778413
DrugBank
ZINC
PDB chain6q8p Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6q8p New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L167 V175 K191 F241 E242 L243 L244 L295 V324
Binding residue
(residue number reindexed from 1)		L22 V30 K46 F96 E97 L98 L99 L150 V179
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.74,IC50=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D143 K145 N148 D180 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:6q8p, PDBe:6q8p, PDBj:6q8p
PDBsum6q8p
PubMed30731399
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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