Structure of PDB 7uyv Chain A Binding Site BS01

Receptor Information
>7uyv Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYQSLRLVMEYLPSGCLRDFLQRH
RARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIAD
FGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVL
YELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHE
LMKLCWAPSPQDRPSFSALGPQLDMLWS
Ligand information
Ligand IDOV5
InChIInChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28)
InChIKeyGRSCUMLWKVMZMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F
ACDLabs 12.01CCNC(=O)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl
FormulaC21 H15 Cl F N5 O2
Name6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7uyv Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7uyv Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L828 G829 A853 Y904 L905 G908 L956 D967
Binding residue
(residue number reindexed from 1)		L15 G16 A40 Y87 L88 G91 L139 D150
Annotation score1
Enzymatic activity
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:7uyv, PDBe:7uyv, PDBj:7uyv
PDBsum7uyv
PubMed35842205
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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