Structure and Dynamics of Macrophage Infectivity Potentiator Proteins from Pathogenic Bacteria and Protozoans Bound to Fluorinated Pipecolic Acid Inhibitors.

Pérez Carrillo VH, Whittaker JJ, Wiedemann C, Harder JM, Lohr T, Jamithireddy AK, Dajka M, Goretzki B, Joseph B, Guskov A, Harmer NJ, Holzgrabe U, Hellmich UA
J Med Chem (2025 Feb 20)
PMID: 39976355
doi: 10.1021/acs.jmedchem.5c00134 		Submitted to SASBDB: 2025 Jan 8
Published in SASBDB:

SASDWF4 – Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS224

Outer membrane protein MIP(2S)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide experimental SAS data
SREFLEX model
Sample: Outer membrane protein MIP dimer, 46 kDa Legionella pneumophila subsp. … protein
(2S)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐4‐methyl‐N‐[(pyridin‐3‐ yl)methyl]pentanamide monomer, 1 kDa
Buffer: 20 mM Tris, 150 mM NaCl, pH: 7.5
Experiment: SAXS data collected at EMBL P12, PETRA III on 2021 Nov 22
RgGuinier 2.9 nm
Dmax 9.7 nm
VolumePorod 61 nm3

SASDWG4 – Outer membrane protein MIP from Legionella pneumophila (LpMIP) in complex with inhibitor NJS227

Outer membrane protein MIP(2S)‐3‐(4‐fluorophenyl)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐N‐[(pyridin‐3‐yl)methyl]propanamide experimental SAS data
SREFLEX model
Sample: Outer membrane protein MIP dimer, 46 kDa Legionella pneumophila subsp. … protein
(2S)‐3‐(4‐fluorophenyl)‐2‐{[(2S)‐1‐[(4‐ fluorophenyl)methanesulfonyl]piperidin‐2‐ yl]formamido}‐N‐[(pyridin‐3‐yl)methyl]propanamide monomer, 1 kDa
Buffer: 20 mM Tris, 150 mM NaCl, pH: 7.5
Experiment: SAXS data collected at EMBL P12, PETRA III on 2021 Nov 22
RgGuinier 3.0 nm
Dmax 10.0 nm
VolumePorod 65 nm3