Structure of PDB 6glb Chain B Binding Site BS02

Receptor Information
>6glb Chain B (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGP
DQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRD
FLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRALAARNILVESEAH
VKIADFGLAKLLPLDKDYYVVRQSPIFWYAPESLSDNIFSRQSDVWSFGV
VLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPA
CPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
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 chain6glb Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6glb 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W1011 M1037 L1050 R1059 L1060 W1078
Binding residue
(residue number reindexed from 1)		W196 M222 L235 R244 L245 W263
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) A137 A139 R141 N142 D155
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:6glb, PDBe:6glb, PDBj:6glb
PDBsum6glb
PubMed29852068
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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