Structure of PDB 5usy Chain B Binding Site BS01

Receptor Information
>5usy Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDSKE
InChIInChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChIKeyKDKUVYLMPJIGKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
ACDLabs 12.01O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
FormulaC15 H12 F2 N6 O3 S
Name4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
ChEMBLCHEMBL191003
DrugBank
ZINCZINC000003938688
PDB chain5usy Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5usy Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L855 V863 M929 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L16 V24 M90 Y92 L93 G96 L144
Annotation score1
Binding affinityBindingDB: Kd=220nM,IC50=2960nM,Ki=220000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 S174
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:5usy, PDBe:5usy, PDBj:5usy
PDBsum5usy
PubMed28626521
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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