Structure of PDB 7shh Chain A Binding Site BS02

Receptor Information
>7shh Chain A (length=106) Species: 55518 (Magnetospirillum gryphiswaldense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGL
RLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDR
LAEGPA
Ligand information
Ligand ID9FT
InChIInChI=1S/C12H13NO3/c1-16-9-4-2-8(3-5-9)10-6-7-11(14)13-12(10)15/h2-5,10H,6-7H2,1H3,(H,13,14,15)/t10-/m1/s1
InChIKeyUTEUBBDWRDGRCU-SNVBAGLBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[CH]2CCC(=O)NC2=O
ACDLabs 12.01O=C1NC(=O)CCC1c1ccc(OC)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2CCC(=O)NC2=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)[C@H]2CCC(=O)NC2=O
FormulaC12 H13 N O3
Name(3R)-3-(4-methoxyphenyl)piperidine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain7shh Chain A Residue 202 [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]
PDB7shh Development of Potent and Selective Janus Kinase 2/3 Directing PG-PROTACs.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N50 P51 F77 W79 W85 W99 Y101
Binding residue
(residue number reindexed from 1)		N33 P34 F60 W62 W68 W82 Y84
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:7shh, PDBe:7shh, PDBj:7shh
PDBsum7shh
PubMed35300081
UniProtA4TVL0

[Back to BioLiP]