Structure of PDB 5fgk Chain A Binding Site BS01

Receptor Information
>5fgk Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYA
LKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYA
EHDLWHIIKFHRAVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANI
LVMGEGPERGRVKIADMGFAVTFWYRAPELLLGARHYTKAIDIWAIGCIF
AELLTSEPIFHCRQPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMK
DFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQ
DPYFLEDPLPTSDVFAGCQIPYPKREFLTEE
Ligand information
Ligand ID5XG
InChIInChI=1S/C20H21ClN6O/c21-15-11-23-10-14(12-1-2-13-16(9-12)25-26-18(13)22)17(15)27-7-4-20(5-8-27)3-6-24-19(20)28/h1-2,9-11H,3-8H2,(H,24,28)(H3,22,25,26)
InChIKeyZVSGCPGPQNLKLU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1[nH]nc2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
OpenEye OEToolkits 2.0.4c1cc2c(cc1c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl)n[nH]c2N
FormulaC20 H21 Cl N6 O
Name8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
ChEMBLCHEMBL3797855
DrugBank
ZINCZINC000263621368
PDB chain5fgk Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fgk Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		V27 Y32 A50 K52 I79 F97 A100 L158 D173 R356
Binding residue
(residue number reindexed from 1)		V27 Y32 A50 K52 I79 F97 A100 L151 D166 R325
Annotation score1
Binding affinityMOAD: ic50=1.7nM
PDBbind-CN: -logKd/Ki=8.77,IC50=1.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 T196
Catalytic site (residue number reindexed from 1) D144 K146 N149 D166 T172
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:5fgk, PDBe:5fgk, PDBj:5fgk
PDBsum5fgk
PubMed26796641
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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