Structure of PDB 5ut6 Chain A Binding Site BS01

Receptor Information
>5ut6 Chain A (length=272) 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
CMDYEPDHRPSFRAIIRDLNSL
Ligand information
Ligand ID8MY
InChIInChI=1S/C15H13N7O/c16-8-10-1-3-11(4-2-10)18-15-19-13(17)7-14(20-15)22-6-5-12(9-23)21-22/h1-7,23H,9H2,(H3,17,18,19,20)
InChIKeyNMBKNACBCUDEER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3(nc(Nc1ccc(C#N)cc1)nc(n2ccc(CO)n2)c3)N
OpenEye OEToolkits 2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3ccc(n3)CO)N
CACTVS 3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3ccc(CO)n3
FormulaC15 H13 N7 O
Name4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
ChEMBLCHEMBL4072814
DrugBank
ZINC
PDB chain5ut6 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ut6 JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
Resolution1.645 Å
Binding residue
(original residue number in PDB)		L551 L579 Q626 F628 V629 K630 G632 S633 K677 L680
Binding residue
(residue number reindexed from 1)		L15 L43 Q90 F92 V93 K94 G96 S97 K141 L144
Annotation score1
Binding affinityMOAD: Kd=57.3uM
PDBbind-CN: -logKd/Ki=4.24,Kd=57.3uM
BindingDB: Kd=57300nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5ut6, PDBe:5ut6, PDBj:5ut6
PDBsum5ut6
PubMed28626520
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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