Structure of PDB 3lxk Chain A Binding Site BS01

Receptor Information
>3lxk Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFL
QRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVK
IADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFG
VVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAE
VHELMKLCWAPSPQDRPSFSALGPQLDML
Ligand information
Ligand IDMI1
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyUJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
ACDLabs 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
FormulaC16 H20 N6 O
Name3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
CP-690,550
ChEMBLCHEMBL221959
DrugBankDB08895
ZINCZINC000003818808
PDB chain3lxk Chain A Residue 1125 [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]
PDB3lxk Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G829 K830 G831 G834 S835 V836 A853 Y904 L905 R953 L956 D967
Binding residue
(residue number reindexed from 1)		G15 K16 G17 G20 S21 V22 A39 Y90 L91 R139 L142 D153
Annotation score1
Binding affinityMOAD: Ki=0.2nM
PDBbind-CN: -logKd/Ki=9.80,Kd=0.16nM
BindingDB: IC50=55nM,Ki=0.400000nM,Kd=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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:3lxk, PDBe:3lxk, PDBj:3lxk
PDBsum3lxk
PubMed20478313
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]