Structure of PDB 3zep Chain B Binding Site BS01

Receptor Information
>3zep Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQR
DFQREIQILKALHSDFIVKYRGVSYSLRLVMEYLPSGCLRDFLQRHRARL
DASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLA
KLLPLDKDYYVVRSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCD
KSCSPSAEFLRMMGPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAP
SPQDRPSFSALGPQLDMLWS
Ligand information
Ligand ID1NX
InChIInChI=1S/C23H25N5O3/c1-12(14-3-4-14)26-23(30)18-10-24-22-21(18)28-20(11-25-22)31-16-7-5-15-6-8-19(17(15)9-16)27-13(2)29/h5,7,9-12,14,19H,3-4,6,8H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)/t12-,19+/m0/s1
InChIKeyZLMYXZMBDPHCEG-HXPMCKFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)C(CC5)NC(=O)C
CACTVS 3.385C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(C)=O)c4c3)nc12)C5CC5
ACDLabs 12.01O=C(NC5c4cc(Oc1nc2c(nc1)ncc2C(=O)NC(C)C3CC3)ccc4CC5)C
OpenEye OEToolkits 1.9.2C[C@@H](C1CC1)NC(=O)c2c[nH]c3c2nc(cn3)Oc4ccc5c(c4)[C@@H](CC5)NC(=O)C
CACTVS 3.385C[CH](NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[CH](NC(C)=O)c4c3)nc12)C5CC5
FormulaC23 H25 N5 O3
Name2-[[(3R)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-[(1S)-1-cyclopropylethyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
ChEMBLCHEMBL2376436
DrugBank
ZINCZINC000095920538
PDB chain3zep Chain B Residue 2101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zep Discovery of a Series of Novel 5H-Pyrrolo[2,3-B]Pyrazine-2-Phenyl Ethers, as Potent Jak3 Kinase Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L828 A853 E903 Y904 L905 C909 L956
Binding residue
(residue number reindexed from 1)		L15 A37 E82 Y83 L84 C88 L135
Annotation score1
Binding affinityMOAD: ic50=0.022uM
BindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3zep, PDBe:3zep, PDBj:3zep
PDBsum3zep
PubMed23541670
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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