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TitleDiscovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 14576-14593, Year 2020
Publish dateSep 29, 2020 (structure data deposition date)
AuthorsPissot Soldermann, C. / Simic, O. / Renatus, M. / Erbel, P. / Melkko, S. / Wartmann, M. / Bigaud, M. / Weiss, A. / McSheehy, P. / Endres, R. ...Pissot Soldermann, C. / Simic, O. / Renatus, M. / Erbel, P. / Melkko, S. / Wartmann, M. / Bigaud, M. / Weiss, A. / McSheehy, P. / Endres, R. / Santos, P. / Blank, J. / Schuffenhauer, A. / Bold, G. / Buschmann, N. / Zoller, T. / Altmann, E. / Manley, P.W. / Dix, I. / Buchdunger, E. / Scesa, J. / Quancard, J. / Schlapbach, A. / Bornancin, F. / Radimerski, T. / Regnier, C.H.
External linksJ. Med. Chem. / PubMed:33252239
MethodsX-ray diffraction
Resolution2.316 - 2.507 Å
Structure data

PDB-7ak0:
Human MALT1(329-729) in complex with a chromane urea containing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.316 Å

PDB-7ak1:
Human MALT1(329-729) in complex with a chromane urea containing inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.507 Å

Chemicals

ChemComp-RJK:
1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea

ChemComp-HOH:
WATER

ChemComp-RJH:
1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea

ChemComp-MG:
Unknown entry

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Inhibitor / complex / allosteric inhibitor

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