Structure of PDB 7uyv Chain D Binding Site BS01

Receptor Information
>7uyv Chain D (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPD
QQRDFQREIQILKALHSDFIVKYRGVSYSLRLVMEYLPSGCLRDFLQRHR
ARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADF
GLAKLLPLDKDYYVVSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTY
CDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCW
APSPQDRPSFSALGPQLDMLWS
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 D Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 V836 A853 E903 Y904 L905 G908 L956
Binding residue
(residue number reindexed from 1)
L15 G16 V23 A40 E85 Y86 L87 G90 L138
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

View graph for
Molecular Function

View graph for
Biological Process
External links
PDB RCSB:7uyv, PDBe:7uyv, PDBj:7uyv
PDBsum7uyv
PubMed35842205
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

[Back to BioLiP]