Structure of PDB 6vne Chain B Binding Site BS01

Receptor Information
>6vne 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 ID2TA
InChIInChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
InChIKeyJOOXLOJCABQBSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
FormulaC27 H36 N6 O3 S
NameN-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
Fedratinib
ChEMBLCHEMBL1287853
DrugBankDB12500
ZINCZINC000019862646
PDB chain6vne 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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PDB6vne Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Q853 L855 V863 A880 Y931 L932 G935 N981 L983
Binding residue
(residue number reindexed from 1)		Q11 L13 V21 A38 Y89 L90 G93 N139 L141
Annotation score1
Binding affinityBindingDB: IC50=3.0nM,Kd=1.1nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6vne, PDBe:6vne, PDBj:6vne
PDBsum6vne
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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