Structure of PDB 5cei Chain A Binding Site BS01

Receptor Information
>5cei 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]
KMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDY
ALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDY
AEHDLWHIIKFHRASKAQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKP
ANILVMGEGPERGRVKIADMGFARLFNSPLKPTFWYRAPELLLGARHYTK
AIDIWAIGCIFAELLTSEPIFHCRQESNPYHHDQLDRIFNVMGFPADKDW
EDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLT
MDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTEE
Ligand information
Ligand ID50R
InChIInChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19)
InChIKeyQHMOZKVAGIEXJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1sc2cncc(Oc3ccc(I)cc3)c2c1
OpenEye OEToolkits 1.9.2CNC(=O)c1cc2c(cncc2s1)Oc3ccc(cc3)I
ACDLabs 12.01c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I
FormulaC15 H11 I N2 O2 S
Name4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide
ChEMBLCHEMBL3806024
DrugBank
ZINCZINC000036418086
PDB chain5cei Chain A Residue 508 [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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PDB5cei Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		V27 Y32 V35 A50 K52 I79 Y99 A100 D103 A155 L158 D173 R356
Binding residue
(residue number reindexed from 1)		V28 Y33 V36 A51 K53 I80 Y100 A101 D104 A151 L154 D169 R339
Annotation score1
Binding affinityMOAD: ic50=5.3nM
PDBbind-CN: -logKd/Ki=8.28,IC50=5.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 N181 T196
Catalytic site (residue number reindexed from 1) D147 K149 N152 D169 N177 T183
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5cei, PDBe:5cei, PDBj:5cei
PDBsum5cei
PubMed26985305
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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