Magnesium in PDB 8etr: Cryoem Structure of NLRP3 Nacht Domain in Complex with G2394

The binding sites of Magnesium atom in the Cryoem Structure of NLRP3 Nacht Domain in Complex with G2394 (pdb code 8etr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Cryoem Structure of NLRP3 Nacht Domain in Complex with G2394, PDB code: 8etr:

Magnesium binding site 1 out of 1 in the Cryoem Structure of NLRP3 Nacht Domain in Complex with G2394


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Cryoem Structure of NLRP3 Nacht Domain in Complex with G2394 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg701 b:21.2 occ:1.00 OG1 A:THR233 1.9 34.3 1.0 HG1 A:THR233 2.0 34.3 1.0 O3B A:ADP702 2.3 34.8 1.0 HE1 A:MET523 3.0 35.4 1.0 O3A A:ADP702 3.1 34.8 1.0 CB A:THR233 3.3 34.3 1.0 PB A:ADP702 3.4 34.8 1.0 HE3 A:MET523 3.6 35.4 1.0 HB A:THR233 3.6 34.3 1.0 CE A:MET523 3.7 35.4 1.0 H A:THR233 3.7 34.3 1.0 HG23 A:THR233 3.8 34.3 1.0 CG2 A:THR233 4.0 34.3 1.0 OD1 A:ASP302 4.1 34.5 1.0 HG22 A:THR233 4.1 34.3 1.0 HE2 A:MET523 4.2 35.4 1.0 O2B A:ADP702 4.2 34.8 1.0 N A:THR233 4.2 34.3 1.0 CA A:THR233 4.3 34.3 1.0 HA A:THR233 4.4 34.3 1.0 HB2 A:LYS232 4.5 33.1 1.0 HH22 A:ARG262 4.5 38.7 1.0 HE1 A:HIS260 4.5 36.8 1.0 O1B A:ADP702 4.5 34.8 1.0 PA A:ADP702 4.5 34.8 1.0 OD2 A:ASP302 4.6 34.5 1.0 O2A A:ADP702 4.6 34.8 1.0 HE2 A:LYS232 4.6 33.1 1.0 HE2 A:HIS522 4.7 34.6 1.0 HH12 A:ARG262 4.7 38.7 1.0 CG A:ASP302 4.8 34.5 1.0 HG3 A:GLU306 4.8 36.1 1.0 HG21 A:THR233 4.9 34.3 1.0 HA3 A:GLY303 4.9 34.6 1.0

C.Mcbride, L.Trzoss, D.Povero, M.Lazic, G.Ambrus-Aikelin, A.Santini, R.Pranadinata, G.Bain, R.Stansfield, J.A.Stafford, J.Veal, R.Takahashi, J.Ly, S.Chen, L.Liu, M.Nespi, R.Blake, A.Katewa, T.Kleinheinz, S.Sujatha-Bhaskar, N.Ramamoorthi, J.Sims, B.Mckenzie, M.Chen, M.Ultsch, M.Johnson, J.Murray, C.Ciferri, S.T.Staben, M.J.Townsend, C.E.Stivala. Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- S -Indacen-4-Yl)Carbamoyl)-6-(Methylamino)-6,7-Dihydro-5 H -Pyrazolo[5,1- B ][1,3]Oxazine-3-Sulfonamide (Gdc-2394): A Potent and Selective NLRP3 Inhibitor. J.Med.Chem. V. 65 14721 2022.
ISSN: ISSN 0022-2623
PubMed: 36279149
DOI: 10.1021/ACS.JMEDCHEM.2C01250