Structure of PDB 8bx6 Chain A Binding Site BS01

Receptor Information
>8bx6 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 IDS5I
InChIInChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKeyBGLPECHZZQDNCD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)N1CCN(CC1)c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)N1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC4CC4)C(=O)N
FormulaC20 H27 N7 O3 S
NameCerdulatinib;
4-(cyclopropylamino)-2-[[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL4116008
DrugBankDB15499
ZINCZINC000114483165
PDB chain8bx6 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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PDB8bx6 Structural basis for JAK2 inhibition by clinical stage inhibitors
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 E930 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L23 A48 M97 E98 Y99 L100 G103 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:8bx6, PDBe:8bx6, PDBj:8bx6
PDBsum8bx6
PubMed38843875
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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