Structure of PDB 8bx9 Chain A Binding Site BS01

Receptor Information
>8bx9 Chain A (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 IDS59
InChIInChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
InChIKeyUQTPDWDAYHAZNT-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
CACTVS 3.385C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
CACTVS 3.385C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
OpenEye OEToolkits 3.1.0.0CC(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
FormulaC21 H20 F N7
NameIlginatinib;
~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
ChEMBLCHEMBL4303389
DrugBankDB12784
ZINCZINC000068245917
PDB chain8bx9 Chain A 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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PDB8bx9 Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 Y931 L932 P933 G935 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L23 A48 M97 Y99 L100 P101 G103 N149 L151 G161
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:8bx9, PDBe:8bx9, PDBj:8bx9
PDBsum8bx9
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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