Structure of PDB 8p81 Chain A Binding Site BS01

Receptor Information
>8p81 Chain A (length=320) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKE
GFPITAIREIKILRQLIHRSVVNMKEIVTDKQDALDFKKDKGAFYLVFEY
MDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNI
LLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEERYTP
AIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVIK
LPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTL
QSDFLKDVELSKMAPPDLPH
Ligand information
Ligand IDRMF
InChIInChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyFSELUFUYNUNZKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5cc(c(cc5n4)Cl)Cl)N6CCOCC6
CACTVS 3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5cc(Cl)c(Cl)cc5n4)nc(nc23)N6CCOCC6
FormulaC21 H20 Cl2 N10 O
Name~{N}-[[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-amine
ChEMBLCHEMBL4877117
DrugBank
ZINC
PDB chain8p81 Chain A Residue 1101 [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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PDB8p81 The reversible inhibitor SR-4835 binds Cdk12/Cyclin K in a non-canonical G-loop conformation
Resolution2.68 Å
Binding residue
(original residue number in PDB)		I733 G734 F813 Y815 M816 D817 H818 D819 S863 L866 D877
Binding residue
(residue number reindexed from 1)		I18 G19 F98 Y100 M101 D102 H103 D104 S148 L151 D162
Annotation score1
Enzymatic activity
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:8p81, PDBe:8p81, PDBj:8p81
PDBsum8p81
PubMed38016516
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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