Structure of PDB 8bu5 Chain E Binding Site BS01

Receptor Information
>8bu5 Chain E (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQTESDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDN
EKEGFPITAIREIKILRQLIHRSVVNMKEIVTDKQDALDFKKDKGAFYLV
FEYMDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKC
SNILLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEER
YTPAIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPD
VIRLPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAE
QTLQSDFLKDVELSKMAPPDLPHWQDCHELW
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 chain8bu5 Chain E 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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PDB8bu5 Structure of DDB1 bound to DS17-engaged CDK12-cyclin K
Resolution3.134 Å
Binding residue
(original residue number in PDB)		I733 G734 F813 Y815 M816 D817 D819 L866 A876 D877
Binding residue
(residue number reindexed from 1)		I21 G22 F101 Y103 M104 D105 D107 L154 A164 D165
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8bu5, PDBe:8bu5, PDBj:8bu5
PDBsum8bu5
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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