Structure of PDB 6gl9 Chain A Binding Site BS02

Receptor Information
>6gl9 Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSG
PDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLR
DFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEA
HVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVW
SFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLP
APPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
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 chain6gl9 Chain A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gl9 Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W1011 M1037 R1059 L1060 W1078
Binding residue
(residue number reindexed from 1)		W200 M226 R248 L249 W267
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A138 A140 R142 N143 D156
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:6gl9, PDBe:6gl9, PDBj:6gl9
PDBsum6gl9
PubMed29852068
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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