Structure of PDB 4hvi Chain A Binding Site BS01

Receptor Information
>4hvi 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]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQGPDQQR
DFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRARLD
ASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAK
LLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFT
YCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLC
WAPSPQDRPSFSALGPQLDMLWSG
Ligand information
Ligand ID19S
InChIInChI=1S/C18H23N5O2/c1-11(18(25)23-7-3-2-4-8-23)21-17(24)13-9-19-16-15(13)22-14(10-20-16)12-5-6-12/h9-12H,2-8H2,1H3,(H,19,20)(H,21,24)/t11-/m1/s1
InChIKeySTEKXUJMQOKLQV-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCCC4
ACDLabs 12.01O=C(N1CCCCC1)C(NC(=O)c3c2nc(cnc2nc3)C4CC4)C
OpenEye OEToolkits 1.7.6C[C@H](C(=O)N1CCCCC1)NC(=O)c2c[nH]c3c2nc(cn3)C4CC4
OpenEye OEToolkits 1.7.6CC(C(=O)N1CCCCC1)NC(=O)c2c[nH]c3c2nc(cn3)C4CC4
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N4CCCCC4
FormulaC18 H23 N5 O2
Name2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2325909
DrugBank
ZINCZINC000095585633
PDB chain4hvi 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]
PDB4hvi 3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L828 G829 V836 A853 K855 M902 E903 Y904 L905 L956
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A39 K41 M80 E81 Y82 L83 L134
Annotation score1
Binding affinityMOAD: ic50=68.9nM
PDBbind-CN: -logKd/Ki=7.16,IC50=68.9nM
BindingDB: IC50=69nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
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:4hvi, PDBe:4hvi, PDBj:4hvi
PDBsum4hvi
PubMed23214979
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]