Structure of PDB 5i5z Chain A Binding Site BS01

Receptor Information
>5i5z Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDK
DYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLF
DYAEHDLWHIIKFHRASKANLPRGMVKSLLYQILDGIHYLHANWVLHRDL
KPANILVMGEGPERGRVKIADMGFARLFNSPLKTFWYRAPELLLGARHYT
KAIDIWAIGCIFAELLTSEPIFHCRQSNPYHHDQLDRIFNVMGFPADKDW
EDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLT
MDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTEE
Ligand information
Ligand ID68U
InChIInChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
InChIKeyDFYVDBLGPYTIAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cncc(c2n1)c3ccc4c(c3)CS(=O)(=O)N4C
CACTVS 3.385CNC(=O)c1ccc2cncc(c3ccc4N(C)[S](=O)(=O)Cc4c3)c2n1
ACDLabs 12.01CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
FormulaC18 H16 N4 O3 S
NameN-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
ChEMBLCHEMBL3828637
DrugBank
ZINCZINC000584904689
PDB chain5i5z Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5i5z 2,8-Disubstituted-1,6-Naphthyridines and 4,6-Disubstituted-Isoquinolines with Potent, Selective Affinity for CDK8/19.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		V27 Y32 A50 K52 F97 A100 H106 L158 R356
Binding residue
(residue number reindexed from 1)		V30 Y35 A53 K55 F100 A103 H109 L156 R339
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
BindingDB: IC50=0.900000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 N181 T196
Catalytic site (residue number reindexed from 1) D149 K151 N154 D171 N179 T184
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit 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:5i5z, PDBe:5i5z, PDBj:5i5z
PDBsum5i5z
PubMed27326329
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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