Structure of PDB 8b99 Chain A Binding Site BS01

Receptor Information
>8b99 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDK
AHRNYSESFFEAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLD
TYLKKNKNCINILWKLEVAKQLAWAMHFLEENTLIHGNVCAKNILLIREE
DRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATD
KWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLIN
NCMDYEPDHRPSFRAIIRDLNSLF
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 chain8b99 Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8b99 Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L551 I559 L579 K581 Q626 F628 V629 G632 K677 N678 L680
Binding residue
(residue number reindexed from 1)		L16 I24 L44 K46 Q91 F93 V94 G97 K142 N143 L145
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:8b99, PDBe:8b99, PDBj:8b99
PDBsum8b99
PubMed36678572
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

[Back to BioLiP]