Structure of PDB 4hvd Chain A Binding Site BS01

Receptor Information
>4hvd Chain A (length=276) 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
LCWAPSPQDRPSFSALGPQLDMLWSG
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 chain4hvd 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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PDB4hvd 3-Amido Pyrrolopyrazine JAK Kinase Inhibitors: Development of a JAK3 vs JAK1 Selective Inhibitor and Evaluation in Cellular and in Vivo Models.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W1011 F1034 L1054 R1059 L1060 W1078
Binding residue
(residue number reindexed from 1)		W191 F214 L229 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:4hvd, PDBe:4hvd, PDBj:4hvd
PDBsum4hvd
PubMed23214979
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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