Structure of PDB 5ttv Chain A Binding Site BS01

Receptor Information
>5ttv 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]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLGPDQQR
DFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQR
HRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIA
DFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVV
LYELFTYCDKSCSPSAEFLRMMDVPALSRLLELLEEGQRLPAPPACPAEV
HELMKLCWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand ID7KX
InChIInChI=1S/C15H14N4O/c1-2-13(20)19-11-5-3-4-10(8-11)14-12-6-7-16-15(12)18-9-17-14/h3-9H,2H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyKBXLCIHWXYBYSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23
ACDLabs 12.01n2cnc(c1cccc(c1)NC(CC)=O)c3c2ncc3
OpenEye OEToolkits 2.0.6CCC(=O)Nc1cccc(c1)c2c3cc[nH]c3ncn2
FormulaC15 H14 N4 O
NameN-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
ChEMBL
DrugBank
ZINCZINC000584905395
PDB chain5ttv Chain A Residue 4000 [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]
PDB5ttv 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.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 E903 Y904 L905 C909 D912 L956
Binding residue
(residue number reindexed from 1)		L15 V23 A40 E87 Y88 L89 C93 D96 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.54,IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:5ttv, PDBe:5ttv, PDBj:5ttv
PDBsum5ttv
PubMed28139931
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]