Structure of PDB 5toz Chain A Binding Site BS01

Receptor Information
>5toz Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYGSLRLVMEYLPSGCLRDFLQRHR
ARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADF
GLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLY
ELFTYCDKSCSPSAEFLRMMDVPALSRLLELLEEGQRLPAPPACPAEVHE
LMKLCWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand ID7H4
InChIInChI=1S/C15H21N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKeyVCTGEVNTYUYDAZ-WDEREUQCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.6CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3ncn2
CACTVS 3.385CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23
ACDLabs 12.01n3c2c(c(NC1CCC(C)N(C(=O)CC)C1)ncn2)cc3
CACTVS 3.385CCC(=O)N1C[CH](CC[CH]1C)Nc2ncnc3[nH]ccc23
FormulaC15 H21 N5 O
Name1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
ChEMBL
DrugBank
ZINCZINC000584905457
PDB chain5toz Chain A 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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PDB5toz Discovery of a JAK3-Selective Inhibitor: Functional Differentiation of JAK3-Selective Inhibition over pan-JAK or JAK1-Selective Inhibition.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L828 A853 M902 Y904 L905 G908 C909 D912 L956
Binding residue
(residue number reindexed from 1)		L14 A39 M84 Y86 L87 G90 C91 D94 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.46,IC50=0.346nM
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:5toz, PDBe:5toz, PDBj:5toz
PDBsum5toz
PubMed27791347
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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