Structure of PDB 4f7s Chain A Binding Site BS01

Receptor Information
>4f7s Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYA
LKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYA
EHDLWHIIKFHRASKQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPAN
ILVMGEGPERGRVKIADMGFARLFNSPLKPTFWYRAPELLLGARHYTKAI
DIWAIGCIFAELLTSEPIFHCRTSNPYHHDQLDRIFNVMGFPADKDWEDI
KKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDP
IKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL
Ligand information
Ligand ID0SW
InChIInChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)
InChIKeyYKOSADJQCBRMRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1c(cccc1)c(nc2)NCCc3ccccc3
CACTVS 3.370C(Cc1ccccc1)Nc2ncnc3ccccc23
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNc2c3ccccc3ncn2
FormulaC16 H15 N3
NameN-(2-phenylethyl)quinazolin-4-amine
ChEMBLCHEMBL117804
DrugBank
ZINCZINC000000071700
PDB chain4f7s Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f7s Structure-kinetic relationship study of CDK8/CycC specific compounds.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A50 I79 F97 Y99 A100 D103 H106 A155 L158 R356
Binding residue
(residue number reindexed from 1)		A50 I79 F97 Y99 A100 D103 H106 A149 L152 R336
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D173 N181 T196
Catalytic site (residue number reindexed from 1) D145 K147 N150 D167 N175 T181
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:4f7s, PDBe:4f7s, PDBj:4f7s
PDBsum4f7s
PubMed23630251
UniProtP49336|CDK8_HUMAN Cyclin-dependent kinase 8 (Gene Name=CDK8)

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