Structure of PDB 3nr9 Chain B Binding Site BS01

Receptor Information
>3nr9 Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSRRAKSVEDDAEGHLIYHVGDWLQERYEIVSTLGEGTFGRVVQCVDHRR
GGARVALKIIKNVEKYKEAARLEINVLEKINEKDPDNKNLCVQMFDWFDY
HGHMCISFELLGLSTFDFLKDNNYLPYPIHQVRHMAFQLCQAVKFLHDNK
LTHTDLKPENILFVNSDYELTYNLEKKRDERSVKSTAVRVVDFGSATFDH
EHHSTIVSTRHYRAPEVILELGWSQPCDVWSIGCIIFEYYVGFTLFQTHD
NREHLAMMERILGPIPSRMIRKTRKQKYFYRGRLDWDENTSAGRYVRENC
KPLRRYLTSEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARL
Ligand information
Ligand IDNR9
InChIInChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-
InChIKeyXOLMRFUGOINFDQ-YBEGLDIGSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3
OpenEye OEToolkits 1.7.0c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4
ACDLabs 12.01O=C1N=C(S/C1=C\c3cc2cccnc2cc3)NCc4sccc4
OpenEye OEToolkits 1.7.0c1cc2cc(ccc2nc1)/C=C\3/C(=O)N=C(S3)NCc4cccs4
CACTVS 3.370O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3
FormulaC18 H13 N3 O S2
Name(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
ChEMBLCHEMBL393929
DrugBank
ZINCZINC000028821265
PDB chain3nr9 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nr9 Structure of human CDC2-like kinase 2 (CLK2)
Resolution2.89 Å
Binding residue
(original residue number in PDB)		L169 E171 A191 K193 F243 L246 N295 L297 V326 D327
Binding residue
(residue number reindexed from 1)		L34 E36 A56 K58 F108 L111 N160 L162 V191 D192
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D290 K292 N295 V325 D327 H338 T344
Catalytic site (residue number reindexed from 1) D155 K157 N160 V190 D192 H203 T209
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:3nr9, PDBe:3nr9, PDBj:3nr9
PDBsum3nr9
PubMed
UniProtP49760|CLK2_HUMAN Dual specificity protein kinase CLK2 (Gene Name=CLK2)

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