Structure of PDB 7f7w Chain B Binding Site BS01

Receptor Information
>7f7w Chain B (length=275) 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
NCMDYEPDHRPSFRAIIRDLNSLFT
Ligand information
Ligand ID36H
InChIInChI=1S/C25H34FN7O/c1-17(2)33-16-19(15-28-33)24-18(3)14-27-25(30-24)29-20-5-6-23(22(26)13-20)32-9-7-21(8-10-32)31(4)11-12-34/h5-6,13-17,21,34H,7-12H2,1-4H3,(H,27,29,30)
InChIKeyCVLXNRIQVFIVGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1cc(cn1)c2nc(Nc3ccc(N4CCC(CC4)N(C)CCO)c(F)c3)ncc2C
OpenEye OEToolkits 2.0.7Cc1cnc(nc1c2cnn(c2)C(C)C)Nc3ccc(c(c3)F)N4CCC(CC4)N(C)CCO
FormulaC25 H34 F N7 O
Name2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol
ChEMBLCHEMBL4447631
DrugBank
ZINC
PDB chain7f7w Chain B Residue 1000 [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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PDB7f7w Preclinical studies of Flonoltinib Maleate, a novel JAK2/FLT3 inhibitor, in treatment of JAK2 V617F -induced myeloproliferative neoplasms.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L551 L579 K581 Q626 V629 G632 K677 L680
Binding residue
(residue number reindexed from 1)		L16 L44 K46 Q91 V94 G97 K142 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
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Biological Process
External links
PDB RCSB:7f7w, PDBe:7f7w, PDBj:7f7w
PDBsum7f7w
PubMed35256594
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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