Structure of PDB 4i6q Chain A Binding Site BS01

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 IDPHU
InChIInChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
InChIKeyLUBJCRLGQSPQNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)NC(=O)N
CACTVS 3.370NC(=O)Nc1ccccc1
ACDLabs 12.01O=C(Nc1ccccc1)N
FormulaC7 H8 N2 O
Name1-phenylurea;
Phenylurea
ChEMBLCHEMBL168445
DrugBank
ZINCZINC000000391870
PDB chain4i6q 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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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)		R1059 L1060 W1078
Binding residue
(residue number reindexed from 1)		R234 L235 W253
Annotation score1
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

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Molecular Function
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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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