Manganese in PDB 4y6s: Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese

All present enzymatic activity of Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese:
1.1.1.267;

The structure of Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese, PDB code: 4y6s was solved by S.Sooriyaarachchi, T.Bergfors, T.A.Jones, S.L.Mowbray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.15 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.396, 54.963, 85.054, 89.41, 105.52, 107.28
R / Rfree (%)	21.7 / 25.2

The binding sites of Manganese atom in the Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese (pdb code 4y6s). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese, PDB code: 4y6s:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn501 b:25.4 occ:1.00 OD1 A:ASP231 2.1 25.7 1.0 OE1 A:GLU233 2.1 21.9 1.0 O10 A:48S502 2.2 27.9 1.0 OE2 A:GLU315 2.2 22.6 1.0 O12 A:48S502 2.2 28.6 1.0 OE2 A:GLU233 2.6 21.8 1.0 CD A:GLU233 2.7 21.3 1.0 C8 A:48S502 2.9 28.7 1.0 N9 A:48S502 2.9 29.4 1.0 CG A:ASP231 3.1 26.3 1.0 CD A:GLU315 3.1 22.6 1.0 OD2 A:ASP231 3.4 26.8 1.0 OE1 A:GLU315 3.6 23.6 1.0 NZ A:LYS205 3.6 32.7 1.0 N A:SER232 4.0 23.8 1.0 O A:HOH725 4.1 41.3 1.0 O A:HOH732 4.1 47.0 1.0 ND2 A:ASN311 4.2 21.8 1.0 CG A:GLU233 4.2 20.4 1.0 OG A:SER232 4.2 25.4 1.0 CG A:GLU315 4.3 21.6 1.0 C11 A:48S502 4.3 29.8 1.0 C3 A:48S502 4.3 28.0 1.0 CB A:ASP231 4.4 25.7 1.0 N A:GLU233 4.4 20.8 1.0 C A:ASP231 4.6 24.7 1.0 NZ A:LYS312 4.6 20.9 1.0 CA A:ASP231 4.7 25.2 1.0 CB A:GLU233 4.8 20.2 1.0 CE A:LYS205 4.8 33.5 1.0 C2 A:48S502 4.9 27.5 1.0 CA A:SER232 4.9 23.3 1.0 C1 A:48S502 4.9 26.9 1.0

Manganese binding site 2 out of 2 in the Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of Plasmodium Falciparum Dxr in Complex with A Beta- Substituted Fosmidomycin Analogue, RC134, and Manganese within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn501 b:25.1 occ:1.00 OE2 B:GLU315 2.1 21.5 1.0 O10 B:48S502 2.1 26.4 1.0 OD1 B:ASP231 2.1 23.4 1.0 OE1 B:GLU233 2.1 24.3 1.0 O12 B:48S502 2.2 27.4 1.0 OE2 B:GLU233 2.6 25.6 1.0 CD B:GLU233 2.7 23.8 1.0 N9 B:48S502 2.8 27.2 1.0 C8 B:48S502 2.8 26.5 1.0 CD B:GLU315 3.1 21.8 1.0 CG B:ASP231 3.2 22.4 1.0 OE1 B:GLU315 3.5 21.5 1.0 NZ B:LYS205 3.6 31.3 1.0 OD2 B:ASP231 3.7 23.2 1.0 N B:SER232 4.0 22.6 1.0 OG B:SER232 4.1 26.2 1.0 ND2 B:ASN311 4.2 19.8 1.0 O B:HOH674 4.2 33.1 1.0 C11 B:48S502 4.2 28.4 1.0 CG B:GLU233 4.2 23.2 1.0 C3 B:48S502 4.3 25.6 1.0 CG B:GLU315 4.3 21.5 1.0 N B:GLU233 4.4 22.5 1.0 CB B:ASP231 4.4 22.2 1.0 O B:HOH694 4.4 30.6 1.0 C B:ASP231 4.5 22.5 1.0 CA B:ASP231 4.6 21.7 1.0 NZ B:LYS312 4.8 23.5 1.0 CB B:GLU233 4.8 22.3 1.0 C2 B:48S502 4.8 24.9 1.0 CE B:LYS205 4.9 30.8 1.0 CA B:SER232 4.9 23.4 1.0 C1 B:48S502 4.9 23.7 1.0 CB B:SER232 4.9 24.1 1.0

R.Chofor, S.Sooriyaarachchi, M.D.Risseeuw, T.Bergfors, J.Pouyez, C.Johny, A.Haymond, A.Everaert, C.S.Dowd, L.Maes, T.Coenye, A.Alex, R.D.Couch, T.A.Jones, J.Wouters, S.L.Mowbray, S.Van Calenbergh. Synthesis and Bioactivity of Beta-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25781377
DOI: 10.1021/JM5014264