Structure of PDB 6vnf Chain A Binding Site BS01

Receptor Information
>6vnf 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 IDR6S
InChIInChI=1S/C29H37FN6O2S/c1-19-18-31-28(33-22-8-9-24(25(30)16-22)20-10-13-35(5)14-11-20)34-27(19)32-23-7-6-21-12-15-36(26(21)17-23)39(37,38)29(2,3)4/h6-9,16-18,20H,10-15H2,1-5H3,(H2,31,32,33,34)
InChIKeyCIDSGDKXNGKZIH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(nc1Nc2ccc3c(c2)N(CC3)S(=O)(=O)C(C)(C)C)Nc4ccc(c(c4)F)C5CCN(CC5)C
ACDLabs 12.01c5c(Nc3nc(Nc2ccc(C1CCN(CC1)C)c(c2)F)ncc3C)cc4c(CCN4S(C(C)(C)C)(=O)=O)c5
CACTVS 3.385CN1CCC(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc5CCN(c5c4)[S](=O)(=O)C(C)(C)C)n3)cc2F
FormulaC29 H37 F N6 O2 S
NameN~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL4762807
DrugBank
ZINC
PDB chain6vnf 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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PDB6vnf Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 V863 A880 M929 L932 G935 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L21 G22 K23 G24 V29 A46 M95 L98 G101 N147 L149 D160
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6vnf, PDBe:6vnf, PDBj:6vnf
PDBsum6vnf
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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