Structure of PDB 6khf Chain A Binding Site BS01

Receptor Information
>6khf Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHLVCRIGDWLQEDYEIVGNLGEGTFGKVVECLDHARGKSQVALKIIRNV
GKYREAARLEINVLKKIKEKDKENKFLCVLMSDWFNFHGHMCIAFELLGK
NTFEFLKENNFQPYPLPHVRHMAYQLCHALRFLHENQLTHTDLKPENILF
VNSEFSVKNTSIRVADFGSATFDHEHHTTIVATRHYRPPEVILELGWAQP
CDVWSIGCILFEYYRGFTLFQTHENREHLVMMEKILGPIPSHMIHRTRKQ
KYFYKGGLVWDENSSDGRYVKENCKPLKSYMLQDSLEHVQLFDLMRRMLE
FDPAQRITLAEALLHPFFAGLTPEERS
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 chain6khf 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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PDB6khf Structural Basis for the Selective Inhibition of Cdc2-Like Kinases by CX-4945.
Resolution2.598 Å
Binding residue
(original residue number in PDB)		G163 E164 V170 A184 K186 F236 L238 L239 L290 D320
Binding residue
(residue number reindexed from 1)		G22 E23 V29 A43 K45 F95 L97 L98 L149 D166
Annotation score1
Binding affinityBindingDB: IC50=41nM
Enzymatic activity
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
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:0016310 phosphorylation
GO:0043484 regulation of RNA splicing
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0016020 membrane
GO:0016607 nuclear speck
GO:0031410 cytoplasmic vesicle
GO:0045111 intermediate filament cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6khf, PDBe:6khf, PDBj:6khf
PDBsum6khf
PubMed31531359
UniProtP49761|CLK3_HUMAN Dual specificity protein kinase CLK3 (Gene Name=CLK3)

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