Structure of PDB 5tts Chain A Binding Site BS01

Receptor Information
>5tts 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]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQ
RDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARL
DASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLA
KLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELF
TYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKL
CWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand ID7KU
InChIInChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKeyHTWQEUNJZRNASZ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2
CACTVS 3.385CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.6CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2
ACDLabs 12.01n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3
FormulaC14 H19 N5 O
Name1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
ChEMBL
DrugBank
ZINCZINC000584905382
PDB chain5tts Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tts Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		A853 E903 L905 G908 C909 D912 L956
Binding residue
(residue number reindexed from 1)		A40 E82 L84 G87 C88 D91 L135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.25,IC50=56nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146
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:5tts, PDBe:5tts, PDBj:5tts
PDBsum5tts
PubMed28139931
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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