Structure of PDB 6vn8 Chain A Binding Site BS01

Receptor Information
>6vn8 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKL
QHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPY
GSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILV
ENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVA
SDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKN
NGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID3JW
InChIInChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKeyXUZMWHLSFXCVMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4ncn3
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01O=S(=O)(N4CC(n3ncc(c2ncnc1c2ccn1)c3)(C4)CC#N)CC
FormulaC16 H17 N7 O2 S
NameBaricitinib
ChEMBLCHEMBL2105759
DrugBankDB11817
ZINCZINC000073069247
PDB chain6vn8 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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PDB6vn8 Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 V863 A880 M929 L932 R980 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L21 G22 K23 G24 V29 A46 M95 L98 R146 N147 L149 D160
Annotation score1
Binding affinityBindingDB: IC50=5.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D142 R146 N147 D160
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:6vn8, PDBe:6vn8, PDBj:6vn8
PDBsum6vn8
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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