7PKV
Name : Structure of the human Wnt deacylase Notum in complex with ARUK3000223 Compound 7b
Revelation date : 07-Sep-2022
Family : Pectinacetylesterase-Notum
Gene_locus : human-NOTUM
PDB file : ESTHER: header of PDB entry RCSB: Full entry
Comment
Ruza, R.,Zhao, Y.,Fish, P.,Jones, E.Y. || The derivative of Fragment-286 (26 4F-329S in 6ZUV (Mahy et al.) one of the only fragment with a relatively low IC50 11.5+\/-3.0 microM). The trifluoro variant (ARUK3000223 7b in 7PKV) has a IC50 0.065 microM
Ligand : Inhibitor ARUK3000223 Ligand in structure: Ligplot
References (2)
| Title : Structural Analysis and Development of Notum Fragment Screening Hits - Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| Author(s) : Zhao Y , Mahy W , Willis NJ , Woodward HL , Steadman D , Bayle ED , Atkinson BN , Sipthorp J , Vecchia L , Ruza RR , Harlos K , Jeganathan F , Constantinou S , Costa A , Kjaer S , Bictash M , Salinas PC , Whiting P , Vincent JP , Fish PV , Jones EY |
| Ref : ACS Chem Neurosci , 13 :2060 , 2022 |
| Abstract : |
| PubMedSearch : Zhao_2022_ACS.Chem.Neurosci_13_2060 |
| PubMedID: 35731924 |
| Gene_locus related to this paper: human-NOTUM |
| Title : Design of a potent, selective and brain penetrant inhibitor of Wnt-deactivating enzyme Notum by optimization of a crystallographic fragment hit - Willis_2022_J.Med.Chem_65_7212 |
| Author(s) : Willis NJ , Mahy W , Sipthorp J , Zhao Y , Woodward HL , Atkinson BN , Bayle ED , Svensson F , Frew S , Jeganathan F , Monaghan A , Benvegnu S , Jolly S , Vecchia L , Ruza RR , Kjaer S , Howell SA , Snidjers AP , Bictash M , Salinas PC , Vincent JP , Jones EY , Whiting P , Fish PV |
| Ref : Journal of Medicinal Chemistry , 65 :7212 , 2022 |
| Abstract : |
| PubMedSearch : Willis_2022_J.Med.Chem_65_7212 |
| PubMedID: 35536179 |
| Gene_locus related to this paper: human-NOTUM |
Representative scheme of Prolylcarboxypeptidase structure and an image from PDBsum server
Databases
PDB-Sum : 7PKV Previously Class, Architecture, Topology and Homologous superfamily - PDB-Sum server
FSSP : 7PKV Fold classification based on Structure-Structure alignment of Proteins - FSSP server
SCOP : 7PKV Structural Classification Of Protein - SCOP server
PROTEOPEDIA : 7PKV 3D, interactive encyclopedia of proteins - PROTEOPEDIA server