Magnesium in PDB 3wqs: Crystal Structure of Pfdxr Complexed with Inhibitor-126

All present enzymatic activity of Crystal Structure of Pfdxr Complexed with Inhibitor-126:
1.1.1.267;

The structure of Crystal Structure of Pfdxr Complexed with Inhibitor-126, PDB code: 3wqs was solved by N.Tanaka, T.Umeda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.35
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.550, 91.550, 107.868, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 25.9

The binding sites of Magnesium atom in the Crystal Structure of Pfdxr Complexed with Inhibitor-126 (pdb code 3wqs). 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 Crystal Structure of Pfdxr Complexed with Inhibitor-126, PDB code: 3wqs:

Magnesium binding site 1 out of 1 in the Crystal Structure of Pfdxr Complexed with Inhibitor-126


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Pfdxr Complexed with Inhibitor-126 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:38.2 occ:1.00 OE1 B:GLU233 1.9 34.7 1.0 OD1 B:ASP231 1.9 44.4 1.0 O18 B:KBK503 2.1 40.9 1.0 O15 B:KBK503 2.1 42.9 1.0 OE2 B:GLU315 2.2 36.0 1.0 OE2 B:GLU233 2.5 33.1 1.0 CD B:GLU233 2.5 34.6 1.0 C14 B:KBK503 2.9 41.9 1.0 N16 B:KBK503 2.9 43.4 1.0 CG B:ASP231 3.0 41.3 1.0 CD B:GLU315 3.0 35.2 1.0 OE1 B:GLU315 3.4 34.1 1.0 OD2 B:ASP231 3.5 43.1 1.0 NZ B:LYS205 3.7 39.6 1.0 N B:SER232 4.0 35.9 1.0 CG B:GLU233 4.0 32.3 1.0 OG B:SER232 4.1 33.3 1.0 CB B:ASP231 4.2 38.5 1.0 CG B:GLU315 4.2 35.3 1.0 N B:GLU233 4.2 33.3 1.0 ND2 B:ASN311 4.2 38.2 1.0 C17 B:KBK503 4.3 39.1 1.0 C13 B:KBK503 4.3 42.2 1.0 C5N B:NDP501 4.4 44.2 1.0 C B:ASP231 4.4 37.0 1.0 CA B:ASP231 4.5 37.8 1.0 NZ B:LYS312 4.5 34.3 1.0 CB B:GLU233 4.6 33.4 1.0 O12 B:KBK503 4.8 44.0 1.0 CA B:SER232 4.8 35.0 1.0 C7 B:KBK503 4.9 46.0 1.0 CB B:SER232 4.9 34.8 1.0 CE B:LYS205 4.9 37.1 1.0 ND1 B:HIS234 5.0 38.6 1.0

S.Konzuch, T.Umeda, J.Held, S.Hahn, K.Brucher, C.Lienau, C.T.Behrendt, T.Grawert, A.Bacher, B.Illarionov, M.Fischer, B.Mordmuller, N.Tanaka, T.Kurz. Binding Modes of Reverse Fosmidomycin Analogs Toward the Antimalarial Target Ispc. J.Med.Chem. V. 57 8827 2014.
ISSN: ISSN 0022-2623
PubMed: 25254502
DOI: 10.1021/JM500850Y