Structure of PDB 8bm2 Chain B Binding Site BS01

Receptor Information
>8bm2 Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVK
KLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYL
PYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNI
LVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFS
VASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELL
KNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDQQC
InChIInChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
InChIKeySQSZANZGUXWJEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1
OpenEye OEToolkits 3.1.0.0Cc1cc(n[nH]1)Nc2cc(c3nc(c(n3n2)Cc4ccc(cc4F)Cl)C)CN5CCOCC5
FormulaC23 H25 Cl F N7 O
Name3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
ChEMBLCHEMBL2107823
DrugBankDB13040
ZINCZINC000068245097
PDB chain8bm2 Chain B Residue 1201 [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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PDB8bm2 Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L855 F860 A880 M929 E930 Y931 L932 G935 N981 L983
Binding residue
(residue number reindexed from 1)		L23 F28 A48 M97 E98 Y99 L100 G103 N149 L151
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:0004713 protein tyrosine 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:8bm2, PDBe:8bm2, PDBj:8bm2
PDBsum8bm2
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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