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BioLiP

Structure of PDB 3lpb Chain B Binding Site BS01

Receptor Information
>3lpb Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQK
HKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIG
DFGLTKVLPQDKEYYKVKESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDNVB
InChIInChI=1S/C24H23N3O5S/c1-25-33(28,29)17-10-8-15(9-11-17)18-6-5-7-19-23(18)27-20(14-26-19)16-12-21(30-2)24(32-4)22(13-16)31-3/h5-14,25H,1-4H3
InChIKeyLYSCAOWDVVWGQK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNS(=O)(=O)c1ccc(cc1)c2cccc3c2nc(cn3)c4cc(c(c(c4)OC)OC)OC
CACTVS 3.352CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4
FormulaC24 H23 N3 O5 S
NameN-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
ChEMBLCHEMBL1093749
DrugBank
ZINCZINC000044460276
PDB chain3lpb Chain B Residue 1133 [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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PDB3lpb Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 V863 A880 M929 Y931 L932 P933 G935 L983 G993
Binding residue
(residue number reindexed from 1)		L17 G18 K19 V25 A42 M86 Y88 L89 P90 G92 L140 G150
Annotation score1
Binding affinityMOAD: ic50=42nM
BindingDB: IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 S170
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:3lpb, PDBe:3lpb, PDBj:3lpb
PDBsum3lpb
PubMed20231096
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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