Structure of PDB 6khe Chain A Binding Site BS01

Receptor Information
>6khe Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDDAEGHLIYHVGDWLQERYEIVSTLGEGTFGRVVQCVDHRRGGARVALK
IIKNVEKYKEAARLEINVLEKINEKDPDNKNLCVQMFDWFDYHGHMCISF
ELLGLSTFDFLKDNNYLPYPIHQVRHMAFQLCQAVKFLHDNKLTHTDLKP
ENILFVNSDYELTYNLEKKRDERSVKSTAVRVVDFGSATFDHEHHSTIVS
TRHYRAPEVILELGWSQPCDVWSIGCIIFEYYVGFTLFQTHDNREHLAMM
ERILGPIPSRMIRKTRKQKYFYRGRLDWDENTSAGRYVRENCKPLRRYLT
SEAEEHHQLFDLIESMLEYEPAKRLTLGEALQHPFFARLRAE
Ligand information
Ligand ID3NG
InChIInChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKeyMUOKSQABCJCOPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccncc24
FormulaC19 H12 Cl N3 O2
Name5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
ChEMBLCHEMBL1230165
DrugBankDB15408
ZINCZINC000058638454
PDB chain6khe Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6khe Structural Basis for the Selective Inhibition of Cdc2-Like Kinases by CX-4945.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L169 G170 E171 V177 A191 K193 F243 E244 L245 L246 L297 V326 D327
Binding residue
(residue number reindexed from 1)		L26 G27 E28 V34 A48 K50 F100 E101 L102 L103 L154 V183 D184
Annotation score1
Binding affinityBindingDB: IC50=4.0nM
Enzymatic activity
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0042802 identical protein binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0010212 response to ionizing radiation
GO:0016310 phosphorylation
GO:0043484 regulation of RNA splicing
GO:0045721 negative regulation of gluconeogenesis
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0016604 nuclear body
GO:0016607 nuclear speck

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6khe, PDBe:6khe, PDBj:6khe
PDBsum6khe
PubMed31531359
UniProtP49760|CLK2_HUMAN Dual specificity protein kinase CLK2 (Gene Name=CLK2)

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