Structure of PDB 5ttu Chain A Binding Site BS01

Receptor Information
>5ttu Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRD
FQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLDA
SRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKL
LPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTY
CDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCW
APSPQDRPSFSALGPQLDMLW
Ligand information
Ligand ID7KV
InChIInChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyZXWSRKWKYQKIOB-AAEUAGOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34
ACDLabs 12.01n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4
OpenEye OEToolkits 2.0.6CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3
CACTVS 3.385CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.6CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3
FormulaC16 H21 N5 O
Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
ChEMBL
DrugBank
ZINCZINC000584905483
PDB chain5ttu 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ttu 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.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		L828 A853 M902 E903 L905 G908 C909 D912 L956
Binding residue
(residue number reindexed from 1)		L14 A36 M79 E80 L82 G85 C86 D89 L133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.33,IC50=47nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
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:5ttu, PDBe:5ttu, PDBj:5ttu
PDBsum5ttu
PubMed28139931
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]