Structure of PDB 6wto Chain A Binding Site BS01

Receptor Information
>6wto Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLTGEVVAVKKLQHSTEEHLRDF
EREIEILKSLQHDNIVKYKGVCYLKLIMEYLPYGSLRDYLQKHKERIDHI
KLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVL
PQDKEYYKVKSPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTEC
WNNNVNQRPSFRDLALRVDQIRDNMAGGS
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 chain6wto Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6wto Degradation of Janus kinases in CRLF2-rearranged acute lymphoblastic leukemia.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 M929 L932 R980 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A35 M78 L81 R129 L132 G142 D143
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) D125 R129 N130 D143
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
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Biological Process
External links
PDB RCSB:6wto, PDBe:6wto, PDBj:6wto
PDBsum6wto
PubMed34110416
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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