Structure of PDB 4z16 Chain B Binding Site BS01

Receptor Information
>4z16 Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYELRLVMEYLPSGCLRDFLQRHR
ARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADF
GLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLY
ELFTYCDKSCSPSAEFLRMMALCRLLELLEEGQRLPAPPACPAEVHELMK
LCWAPSPQDRPSFSALGPQLDMLWSGSR
Ligand information
Ligand ID4LH
InChIInChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
InChIKeyUGXCBYVBIJACEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)NCc4cccc(c4)NC(=O)C=C)Cl
ACDLabs 12.01c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl
CACTVS 3.385COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
FormulaC26 H30 Cl N7 O2
NameN-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
ChEMBLCHEMBL3601223
DrugBank
ZINCZINC000263621089
PDB chain4z16 Chain B Residue 2000 [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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PDB4z16 Development of Selective Covalent Janus Kinase 3 Inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L828 A853 M902 Y904 L905 P906 G908 C909 R911 R953 L956
Binding residue
(residue number reindexed from 1)		L15 A40 M84 Y86 L87 P88 G90 C91 R93 R135 L138
Annotation score1
Binding affinityBindingDB: IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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:4z16, PDBe:4z16, PDBj:4z16
PDBsum4z16
PubMed26258521
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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