Structure of PDB 8bak Chain A Binding Site BS01

Receptor Information
>8bak Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDK
AHRNYSESFFEAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLD
TYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREE
DRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATD
KWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLIN
NCMDYEPDHRPSFRAIIRDLNSLF
Ligand information
Ligand IDAD5
InChIInChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKeyZFLJHSQHILSNCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
OpenEye OEToolkits 1.5.0c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
ACDLabs 10.04n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
FormulaC21 H27 N7 O
NameN~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine;
Reversine
ChEMBLCHEMBL188343
DrugBankDB07340
ZINCZINC000003620786
PDB chain8bak Chain A Residue 906 [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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PDB8bak Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L579 Q626 E627 F628 V629 K630 G632 K640 L680
Binding residue
(residue number reindexed from 1)		L44 Q91 E92 F93 V94 K95 G97 K105 L145
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine 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:8bak, PDBe:8bak, PDBj:8bak
PDBsum8bak
PubMed36678572
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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