Structure of PDB 4qt1 Chain A Binding Site BS01

Receptor Information
>4qt1 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]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYLRLVMEYLPSGCLRDFLQRHRA
RLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFG
LAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYE
LFTYCDKSCSPSAEFLRMMPALSRLLELLEEGQRLPAPPACPAEVHELMK
LCWAPSPQDRPSFSALGPQLDMLWSGS
Ligand information
Ligand ID3C9
InChIInChI=1S/C16H24N6O3S/c1-11(2)10-26(24,25)22-7-3-4-12(9-22)19-16(23)21-14-8-18-15-13(20-14)5-6-17-15/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,17,18)(H2,19,20,21,23)/t12-/m0/s1
InChIKeyUTTDMGAEOAWZGU-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3c(n2)cc[nH]3
CACTVS 3.385CC(C)C[S](=O)(=O)N1CCC[CH](C1)NC(=O)Nc2cnc3[nH]ccc3n2
ACDLabs 12.01O=S(=O)(N3CCCC(NC(=O)Nc1nc2c(nc1)ncc2)C3)CC(C)C
CACTVS 3.385CC(C)C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)Nc2cnc3[nH]ccc3n2
OpenEye OEToolkits 1.7.6CC(C)CS(=O)(=O)N1CCCC(C1)NC(=O)Nc2cnc3c(n2)cc[nH]3
FormulaC16 H24 N6 O3 S
Name1-{(3S)-1-[(2-methylpropyl)sulfonyl]piperidin-3-yl}-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)urea
ChEMBLCHEMBL3335685
DrugBank
ZINCZINC000068208584
PDB chain4qt1 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qt1 Scaffold hopping towards potent and selective JAK3 inhibitors: discovery of novel C-5 substituted pyrrolopyrazines
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L828 G829 K830 V836 A853 Y904 L905 L956
Binding residue
(residue number reindexed from 1)		L15 G16 K17 V23 A40 Y85 L86 L137
Annotation score1
Binding affinityMOAD: ic50=7nM
PDBbind-CN: -logKd/Ki=8.15,IC50=7nM
BindingDB: IC50=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148
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:4qt1, PDBe:4qt1, PDBj:4qt1
PDBsum4qt1
PubMed25262541
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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