Structure of PDB 8h4r Chain A Binding Site BS01

Receptor Information
>8h4r Chain A (length=287) Species: 6182,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMFQKVEKIGEGTYGVVYKAKNRETGQLVALKKIRLDLEMEGVPSTAIRE
ISLLKELKHPNIVRLLDVVHNERKLYLVFEFLSQDLKKYMDSTPGSELPL
HLIKSYLFQLLQGVSFCHSHRVIHRDLKPQNLLINELGAIKLADFGLARA
FGVPLRTYTHEVVTLWYRAPEILLGSKFYTTAVDIWSIGCIFAEMVTRKA
LFPGDSEIDQLFRIFRMLGTPSEDTWPGVTQLPDYKGSFPKWTRKGLEEI
VPNLEPEGRDLLMQLLQYDPSQRITAKTALAHPYFSS
Ligand information
Ligand ID1QK
InChIInChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1
InChIKeyWBUFFOKXERTKGU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO
ACDLabs 12.01n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO
CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO
FormulaC21 H29 N6 O2
Name3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium;
DINACICLIB
ChEMBL
DrugBank
ZINCZINC000103522275
PDB chain8h4r 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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PDB8h4r The Crystal Structure of CDK3 and CyclinE1 Complex with Dinaciclib from Biortus
Resolution2.75 Å
Binding residue
(original residue number in PDB)		I10 A31 F80 L83 S84 Q85 D86 L134
Binding residue
(residue number reindexed from 1)		I9 A30 F79 L82 S83 Q84 D85 L133
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
2.7.11.22: cyclin-dependent kinase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016740 transferase activity
GO:0030332 cyclin binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000082 G1/S transition of mitotic cell cycle
GO:0006468 protein phosphorylation
GO:0006749 glutathione metabolic process
GO:0006974 DNA damage response
GO:0007165 signal transduction
GO:0008283 cell population proliferation
GO:0010389 regulation of G2/M transition of mitotic cell cycle
GO:0010468 regulation of gene expression
GO:0016310 phosphorylation
GO:0045023 G0 to G1 transition
GO:0045746 negative regulation of Notch signaling pathway
GO:0051301 cell division
Cellular Component
GO:0000307 cyclin-dependent protein kinase holoenzyme complex
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8h4r, PDBe:8h4r, PDBj:8h4r
PDBsum8h4r
PubMed
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme;
Q00526

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