Structure of PDB 5ut4 Chain A Binding Site BS01

Receptor Information
>5ut4 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKA
HRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDT
YLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREED
RKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDK
WSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINN
CMDYEPDHRPSFRAIIRDLNSLF
Ligand information
Ligand IDDQX
InChIInChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
InChIKeyIBPVXAOOVUAOKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F
FormulaC27 H28 F2 N6 O
Name8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
ChEMBLCHEMBL1092926
DrugBank
ZINCZINC000049070412
PDB chain5ut4 Chain A Residue 901 [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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PDB5ut4 JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L551 I559 L579 F628 V629 K630 F631 G632 S633 T636 L680 S698
Binding residue
(residue number reindexed from 1)		L15 I23 L43 F92 V93 K94 F95 G96 S97 T100 L144 S162
Annotation score1
Binding affinityMOAD: Kd=42uM
PDBbind-CN: -logKd/Ki=4.38,Kd=42uM
BindingDB: Kd=42000nM,IC50=7.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) N673 K677 N678 D699
Catalytic site (residue number reindexed from 1) N137 K141 N142 D163
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:5ut4, PDBe:5ut4, PDBj:5ut4
PDBsum5ut4
PubMed28626520
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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