Structure of PDB 6vni Chain B Binding Site BS01

Receptor Information
>6vni Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand IDR61
InChIInChI=1S/C26H29F3N6O2S/c1-16-15-30-26(32-19-12-21(28)24(22(29)13-19)17-6-9-34(2)10-7-17)33-25(16)31-18-4-5-20(27)23(14-18)35-8-3-11-38(35,36)37/h4-5,12-15,17H,3,6-11H2,1-2H3,(H2,30,31,32,33)
InChIKeyYFAXWSXYQLAMER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(c(cc(c1)Nc4c(C)cnc(Nc3cc(c(C2CCN(C)CC2)c(c3)F)F)n4)N5CCCS5(=O)=O)F
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc(c(c2)N3CCCS3(=O)=O)F)Nc4cc(c(c(c4)F)C5CCN(CC5)C)F
CACTVS 3.385CN1CCC(CC1)c2c(F)cc(Nc3ncc(C)c(Nc4ccc(F)c(c4)N5CCC[S]5(=O)=O)n3)cc2F
FormulaC26 H29 F3 N6 O2 S
Name2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione
ChEMBL
DrugBank
ZINC
PDB chain6vni Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vni Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L855 G856 G858 V863 A880 M929 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L13 G14 G16 V21 A38 M87 Y89 L90 G93 L141 D152
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D134 R138 N139 D152
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:6vni, PDBe:6vni, PDBj:6vni
PDBsum6vni
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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