Structure of PDB 8bxc Chain A Binding Site BS01

Receptor Information
>8bxc Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDS4R
InChIInChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
InChIKeyKTBSXLIQKWEBRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1c(ccnc1C(F)(F)F)C(=O)N2CCC(CC2)N3CC(CC#N)(C3)n4cc(cn4)c5ncnc6[nH]ccc56
OpenEye OEToolkits 3.1.0.0c1c[nH]c2c1c(ncn2)c3cnn(c3)C4(CN(C4)C5CCN(CC5)C(=O)c6ccnc(c6F)C(F)(F)F)CC#N
FormulaC26 H23 F4 N9 O
NameItacitinib;
2-[1-[1-[3-fluoranyl-2-(trifluoromethyl)pyridin-4-yl]carbonylpiperidin-4-yl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]ethanenitrile
ChEMBLCHEMBL3622820
DrugBankDB12154
ZINCZINC000118795962
PDB chain8bxc Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bxc Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L855 G858 F860 G861 A880 K882 V911 M929 E930 Y931 L932 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L16 G19 F21 G22 A41 K43 V72 M90 E91 Y92 L93 R141 N142 L144 G154 D155
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bxc, PDBe:8bxc, PDBj:8bxc
PDBsum8bxc
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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