Structure of PDB 4i6q Chain A Binding Site BS02

Receptor Information
>4i6q Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRAR
LDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGL
AKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYEL
FTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMK
LCWAPSPQDRPSFSALGPQLDMLWSGS
Ligand information
Ligand ID1DT
InChIInChI=1S/C18H18N4O2/c1-11(12-7-8-12)21-18(23)14-9-19-17-16(14)22-15(10-20-17)24-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,20)(H,21,23)/t11-/m0/s1
InChIKeyTUNBOTWJAARGCJ-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
OpenEye OEToolkits 1.7.6C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4
CACTVS 3.370C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccccc3)nc12)C4CC4
OpenEye OEToolkits 1.7.6CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccccc4
ACDLabs 12.01O=C(c3c2nc(Oc1ccccc1)cnc2nc3)NC(C)C4CC4
FormulaC18 H18 N4 O2
NameN-[(1S)-1-cyclopropylethyl]-2-phenoxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000095920539
PDB chain4i6q Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4i6q Discovery of a series of novel 5H-pyrrolo[2,3-b]pyrazine-2-phenyl ethers, as potent JAK3 kinase inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L828 V836 A853 M902 Y904 L905 L956
Binding residue
(residue number reindexed from 1)		L14 V22 A39 M82 Y84 L85 L136
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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:4i6q, PDBe:4i6q, PDBj:4i6q
PDBsum4i6q
PubMed23541670
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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