Chlorine in PDB 8dsr: Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362

The structure of Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362, PDB code: 8dsr was solved by J.Abendroth, D.D.Lorimer, Seattle Structural Genomics Center Forinfectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.99 / 2.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.71, 61.43, 143.98, 90, 90.77, 90
R / Rfree (%)	23.4 / 28

The binding sites of Chlorine atom in the Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362 (pdb code 8dsr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362, PDB code: 8dsr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:52.3 occ:1.00 CL33 A:TWU600 0.0 52.3 1.0 C32 A:TWU600 1.8 53.3 1.0 C21 A:TWU600 2.7 57.7 1.0 C17 A:TWU600 2.8 55.0 1.0 N22 A:TWU600 2.9 64.2 1.0 N14 A:TWU600 3.0 53.0 1.0 C12 A:TWU600 3.3 51.7 1.0 OD2 A:ASP266 3.3 51.5 1.0 C13 A:TWU600 3.5 53.0 1.0 C15 A:TWU600 3.6 50.8 1.0 N16 A:TWU600 3.7 47.7 1.0 CG A:ASP266 3.7 51.5 1.0 O A:GLY459 3.8 55.0 1.0 CE1 A:PHE311 3.9 57.2 1.0 C20 A:TWU600 4.0 57.4 1.0 C18 A:TWU600 4.1 59.7 1.0 OD1 A:ASP266 4.1 57.4 1.0 CA A:GLY459 4.2 50.5 1.0 C23 A:TWU600 4.2 66.9 1.0 C A:GLY459 4.4 54.6 1.0 CB A:ASP266 4.5 47.0 1.0 C19 A:TWU600 4.6 57.8 1.0 CZ A:PHE311 4.6 55.0 1.0 CG2 A:ILE264 4.6 59.2 1.0 N08 A:TWU600 4.7 49.1 1.0 C11 A:TWU600 4.7 52.3 1.0 CD1 A:PHE311 4.8 61.6 1.0 CD1 A:ILE264 4.9 69.1 1.0

Chlorine binding site 2 out of 2 in the Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Plasmepsin X (PM10, Pmx) From Plasmodium Falciparum 3D7 in Complex with UCB7362 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:64.9 occ:1.00 CL33 B:TWU600 0.0 64.9 1.0 C32 B:TWU600 1.8 66.0 1.0 C21 B:TWU600 2.7 68.3 1.0 C17 B:TWU600 2.8 67.7 1.0 N22 B:TWU600 2.9 72.6 1.0 N14 B:TWU600 2.9 64.6 1.0 OD2 B:ASP266 3.2 60.9 1.0 C12 B:TWU600 3.2 63.8 1.0 C13 B:TWU600 3.5 59.9 1.0 C15 B:TWU600 3.5 61.2 1.0 CG B:ASP266 3.6 59.4 1.0 N16 B:TWU600 3.6 58.9 1.0 O B:GLY459 3.8 65.8 1.0 CE1 B:PHE311 4.0 70.2 1.0 C20 B:TWU600 4.0 71.2 1.0 OD1 B:ASP266 4.1 63.3 1.0 C18 B:TWU600 4.1 69.7 1.0 CA B:GLY459 4.1 58.9 1.0 C23 B:TWU600 4.3 79.7 1.0 CB B:ASP266 4.3 56.5 1.0 C B:GLY459 4.3 64.2 1.0 CZ B:PHE311 4.6 69.0 1.0 CG2 B:ILE264 4.6 60.3 1.0 C19 B:TWU600 4.6 67.9 1.0 N08 B:TWU600 4.6 60.0 1.0 C11 B:TWU600 4.7 62.5 1.0 CD1 B:PHE311 4.9 73.0 1.0 CD1 B:ILE264 5.0 68.6 1.0

M.A.Lowe, A.Cardenas, J.P.Valentin, Z.Zhu, J.Abendroth, J.L.Castro, R.Class, A.Delaunois, R.Fleurance, H.Gerets, V.Gryshkova, L.King, D.D.Lorimer, M.Maccoss, J.H.Rowley, M.L.Rosseels, L.Royer, R.D.Taylor, M.Wong, O.Zaccheo, V.P.Chavan, G.A.Ghule, B.K.Tapkir, J.N.Burrows, M.Duffey, M.Rottmann, S.Wittlin, I.Angulo-Barturen, M.B.Jimenez-Diaz, J.Striepen, K.J.Fairhurst, T.Yeo, D.A.Fidock, A.F.Cowman, P.Favuzza, B.Crespo-Fernandez, F.J.Gamo, D.E.Goldberg, D.Soldati-Favre, B.Laleu, T.De Haro. Discovery and Characterization of Potent, Efficacious, Orally Available Antimalarial Plasmepsin X Inhibitors and Preclinical Safety Assessment of UCB7362 . J.Med.Chem. V. 65 14121 2022.
ISSN: ISSN 0022-2623
PubMed: 36216349
DOI: 10.1021/ACS.JMEDCHEM.2C01336