Structure of PDB 3lpb Chain A Binding Site BS01

Receptor Information
>3lpb Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGQMIVFHLIELLKNNGRLPRPDGCPDEIYMI
MTECWNNNVNQRPSFRDLALRVDQIRDNMA
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 A Residue 1133 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		L14 G15 K16 V22 A39 M83 Y85 L86 P87 G89 L137 G147
Annotation score1
Binding affinityMOAD: ic50=42nM
PDBbind-CN: -logKd/Ki=7.38,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) D130 A132 R134 N135 D148 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
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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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