Structure of PDB 5x8i Chain B Binding Site BS01

Receptor Information
>5x8i Chain B (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKNVDRYCEAAR
SEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLGLSTYDFIKE
NGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENILFVQSDYTEA
YNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHYRAPEVILAL
GWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERILGPLPKHMIQ
KTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDVEHERLFDLI
QKMLEYDPAKRITLREALKHPFFDLLK
Ligand information
Ligand IDSQZ
InChIInChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1
InChIKeyBHKVSOQUPYXVRZ-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
CACTVS 3.385C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
FormulaC24 H16 F N5 O
Name5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole;
(S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole
ChEMBLCHEMBL4083249
DrugBank
ZINC
PDB chain5x8i Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5x8i Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers
Resolution1.902 Å
Binding residue
(original residue number in PDB)		L167 G168 F172 V175 A189 K191 F241 L244 N293 L295 D325
Binding residue
(residue number reindexed from 1)		L13 G14 F18 V21 A35 K37 F87 L90 N139 L141 D171
Annotation score1
Binding affinityMOAD: ic50=2nM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
BindingDB: IC50=2.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D288 K290 N293 D325 T342
Catalytic site (residue number reindexed from 1) D134 K136 N139 D171 T188
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
View graph for
Biological Process
External links
PDB RCSB:5x8i, PDBe:5x8i, PDBj:5x8i
PDBsum5x8i
PubMed28692292
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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