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Structure paper

TitleThe Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin alpha v beta 6 Inhibitor for Fibrosis.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 18656-18681, Year 2024
Publish dateAug 4, 2024 (structure data deposition date)
AuthorsHarrison, B.A. / Dowling, J.E. / Bursavich, M.G. / Troast, D.M. / Chong, K.M. / Hahn, K.N. / Zhong, C. / Mulvihill, K.M. / Nguyen, H. / Monroy, M.F. ...Harrison, B.A. / Dowling, J.E. / Bursavich, M.G. / Troast, D.M. / Chong, K.M. / Hahn, K.N. / Zhong, C. / Mulvihill, K.M. / Nguyen, H. / Monroy, M.F. / Qiao, Q. / Sosa, B. / Mostafavi, S. / Smukste, I. / Lee, D. / Cappellucci, L. / Konopka, E.H. / Nowakowski, P. / Stawski, L. / Senices, M. / Nguyen, M.H. / Kapoor, P.S. / Luus, L. / Sullivan, A. / Bortolato, A. / Svensson, M. / Hickey, E.R. / Konze, K.D. / Day, T. / Kim, B. / Negri, A. / Gerasyuto, A.I. / Moy, T.I. / Lu, M. / Ray, A.S. / Wang, L. / Cui, D. / Lin, F.Y. / Lippa, B. / Rogers, B.N.
External linksJ. Med. Chem. / PubMed:39446989
MethodsX-ray diffraction
Resolution2.23 - 2.57 Å
Structure data

PDB-9cz7:
Crystal structure of integrin avb6 headpiece in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.57 Å

PDB-9cza:
Crystal structure of integrin avb6 headpiece in complex with compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.49 Å

PDB-9czd:
Crystal structure of integrin avb6 headpiece in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-9czf:
Crystal structure of integrin avb6 headpiece in complex with compound MORF-627
Method: X-RAY DIFFRACTION / Resolution: 2.53 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

PDB-1a6a:
THE STRUCTURE OF AN INTERMEDIATE IN CLASS II MHC MATURATION: CLIP BOUND TO HLA-DR3

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-MAN:
alpha-D-mannopyranose

PDB-1a6b:
NMR STRUCTURE OF THE COMPLEX BETWEEN THE ZINC FINGER PROTEIN NCP10 OF MOLONEY MURINE LEUKEMIA VIRUS AND A SEQUENCE OF THE PSI-PACKAGING DOMAIN OF HIV-1, 20 STRUCTURES

PDB-1a6h:
DNA QUADRUPLEX CONTAINING GCGC TETRAD, NMR, 4 STRUCTURES

PDB-1a6i:
TET REPRESSOR, CLASS D VARIANT

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsCELL ADHESION/IMMUNE SYSTEM / avb6 integrin / fibrosis / idiopathic pulmonary fibrosis / free energy perturbation / CELL ADHESION / CELL ADHESION-IMMUNE SYSTEM complex

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