Structure of PDB 7opg Chain B Binding Site BS01

Receptor Information
>7opg Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMHLICQSGDVLSARYEIVDTLGEGAFGKVVECIDHKAGGRHVAVKIVKN
VDRYCEAARSEIQVLEHLNTTDPNSTFRCVQMLEWFEHHGHICIVFELLG
LSTYDFIKENGFLPFRLDHIRKMAYQICKSVNFLHSNKLTHTDLKPENIL
FVQSDYTEAYNPKIKRDERTLINPDIKVVDFGSATYDDEHHSTLVSTRHY
RAPEVILALGWSQPCDVWSIGCILIEYYLGFTVFPTHDSKEHLAMMERIL
GPLPKHMIQKTRKRKYFHHDRLDWDEHSSAGRYVSRACKPLKEFMLSQDV
EHERLFDLIQKMLEYDPAKRITLREALKHPFFDLLKKS
Ligand information
Ligand ID06N
InChIInChI=1S/C13H14N4OS/c1-2-7-14-12-16-17-11(8-15-13(17)19-12)9-3-5-10(18)6-4-9/h3-6,8,18H,2,7H2,1H3,(H,14,16)
InChIKeyCEHVGUOOKBVMCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCNc1sc2ncc(n2n1)c3ccc(O)cc3
OpenEye OEToolkits 2.0.7CCCNc1nn2c(cnc2s1)c3ccc(cc3)O
FormulaC13 H14 N4 O S
Name4-[2-(propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol
ChEMBL
DrugBank
ZINC
PDB chain7opg 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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PDB7opg Crystal structure of CLK1 in complex with compound 2 (CC513)
Resolution1.93 Å
Binding residue
(original residue number in PDB)		E169 A189 K191 F241 L244 L295
Binding residue
(residue number reindexed from 1)		E24 A44 K46 F96 L99 L150
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7opg, PDBe:7opg, PDBj:7opg
PDBsum7opg
PubMed
UniProtP49759|CLK1_HUMAN Dual specificity protein kinase CLK1 (Gene Name=CLK1)

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