Structure of PDB 7o7k Chain B Binding Site BS01

Receptor Information
>7o7k Chain B (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKVYNDGYDDDNYDYIVKNGEKWMDRYEIDSLIGKGSFGQVVKAYDRVEQ
EWVAIKIIKNKKAFLNQAQIEVRLLELMNKHDTEMKYYIVHLKRHFMFRN
HLCLVFEMLSYNLYDLLRNTNFRGVSLNLTRKFAQQMCTALLFLATPELS
IIHCDLKPENILLCNPKRSAIKIVDFGSSCQLGQRIYQYIQSRFYRSPEV
LLGMPYDLAIDMWSLGCILVEMHTGEPLFSGANEVDQMNKIVEVLGIPPA
HILDQAPKARKFFEKLPDGTWNLKKTKREYKPPGTRKLHNILGVETGGPG
GRRAGESGHTVADYLKFKDLILRMLDYDPKTRIQPYYALQHSFFK
Ligand information
Ligand ID6ZV
InChIInChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
InChIKeyUZWDCWONPYILKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2
ACDLabs 12.01C(C)N1CCN(CC1)Cc5ccc(Nc2nc(c(F)cn2)c4cc3c(nc(C)n3C(C)C)c(c4)F)nc5
OpenEye OEToolkits 2.0.5CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F
FormulaC27 H32 F2 N8
NameN-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine;
Abemaciclib
ChEMBLCHEMBL3301610
DrugBankDB12001
ZINCZINC000072318121
PDB chain7o7k Chain B Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7o7k Abemaciclib is a potent inhibitor of DYRK1A and HIP kinases involved in transcriptional regulation.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		I165 A186 K188 F238 E239 L241 S242 L294 V306 D307
Binding residue
(residue number reindexed from 1)		I33 A54 K56 F106 E107 L109 S110 L162 V174 D175
Annotation score1
Binding affinityBindingDB: Ki=<10.0nM
Enzymatic activity
Enzyme Commision number 2.7.11.23: [RNA-polymerase]-subunit kinase.
2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004712 protein serine/threonine/tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0046777 protein autophosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7o7k, PDBe:7o7k, PDBj:7o7k
PDBsum7o7k
PubMed34785661
UniProtQ13627|DYR1A_HUMAN Dual specificity tyrosine-phosphorylation-regulated kinase 1A (Gene Name=DYRK1A)

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