Manganese in PDB 4kp7: Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin

All present enzymatic activity of Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin:
1.1.1.267;

The structure of Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin, PDB code: 4kp7 was solved by A.Kunfermann, A.Bacher, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.460, 78.120, 99.990, 90.00, 91.53, 90.00
R / Rfree (%)	18.5 / 24.9

The binding sites of Manganese atom in the Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin (pdb code 4kp7). 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 Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin, PDB code: 4kp7:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin


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 Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn501 b:26.1 occ:1.00 OD1 A:ASP231 1.9 24.8 1.0 OE1 A:GLU233 1.9 22.0 1.0 OE2 A:GLU315 2.0 17.7 1.0 O4 A:1UQ503 2.0 26.1 1.0 O1 A:1UQ503 2.1 30.8 1.0 C2 A:1UQ503 2.8 28.0 1.0 CD A:GLU233 2.8 19.6 1.0 N3 A:1UQ503 2.8 31.4 1.0 OE2 A:GLU233 3.0 24.0 1.0 CG A:ASP231 3.0 23.6 1.0 CD A:GLU315 3.0 18.5 1.0 OD2 A:ASP231 3.4 24.5 1.0 OE1 A:GLU315 3.5 18.3 1.0 NZ A:LYS205 3.5 21.5 1.0 OG A:SER232 4.0 22.2 1.0 N A:SER232 4.1 17.4 1.0 ND2 A:ASN311 4.1 20.4 1.0 CG A:GLU315 4.2 17.6 1.0 C5 A:1UQ503 4.2 33.4 1.0 CG A:GLU233 4.2 19.7 1.0 CB A:ASP231 4.3 22.4 1.0 C6 A:1UQ503 4.3 29.0 1.0 C5N A:NAP502 4.4 24.6 1.0 N A:GLU233 4.4 16.8 1.0 C A:ASP231 4.5 18.8 1.0 CA A:ASP231 4.6 20.9 1.0 C8 A:1UQ503 4.6 27.9 1.0 CE A:LYS205 4.7 22.5 1.0 CB A:GLU233 4.7 18.5 1.0 NZ A:LYS312 4.8 19.6 1.0 CA A:SER232 4.9 17.8 1.0 CB A:SER232 4.9 19.0 1.0 S7 A:1UQ503 5.0 32.3 1.0

Manganese binding site 2 out of 2 in the Structure of Plasmodium Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin


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 Ispc in Complex with A Beta-Thia-Isostere Derivative of Fosmidomycin within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn501 b:33.4 occ:1.00 OE2 B:GLU315 1.9 26.5 1.0 OE1 B:GLU233 1.9 27.6 1.0 OD1 B:ASP231 2.0 27.8 1.0 O4 B:1UQ502 2.1 32.3 1.0 O1 B:1UQ502 2.1 37.6 1.0 N3 B:1UQ502 2.8 35.6 1.0 C2 B:1UQ502 2.8 38.4 1.0 CD B:GLU233 2.8 24.3 1.0 CD B:GLU315 3.0 24.4 1.0 CG B:ASP231 3.0 28.6 1.0 OE2 B:GLU233 3.1 26.9 1.0 NZ B:LYS205 3.4 32.2 1.0 OD2 B:ASP231 3.4 25.1 1.0 OE1 B:GLU315 3.5 25.8 1.0 ND2 B:ASN311 4.0 23.7 1.0 OG B:SER232 4.1 28.1 1.0 CG B:GLU315 4.2 21.8 1.0 C5 B:1UQ502 4.2 38.0 1.0 N B:SER232 4.3 22.1 1.0 CG B:GLU233 4.3 23.1 1.0 C6 B:1UQ502 4.3 41.0 1.0 CB B:ASP231 4.3 27.2 1.0 N B:GLU233 4.5 20.2 1.0 CE B:LYS205 4.6 31.5 1.0 NZ B:LYS312 4.7 23.1 1.0 C8 B:1UQ502 4.7 36.3 1.0 C B:ASP231 4.7 24.5 1.0 CA B:ASP231 4.7 25.4 1.0 CB B:GLU233 4.7 22.5 1.0 S7 B:1UQ502 5.0 44.0 1.0 CG B:ASN311 5.0 26.2 1.0

A.Kunfermann, C.Lienau, B.Illarionov, J.Held, T.Grawert, C.T.Behrendt, P.Werner, S.Hahn, W.Eisenreich, U.Riederer, B.Mordmuller, A.Bacher, M.Fischer, M.Groll, T.Kurz. Ispc As Target For Antiinfective Drug Discovery: Synthesis, Enantiomeric Separation, and Structural Biology of Fosmidomycin Thia Isosters. J.Med.Chem. V. 56 8151 2013.
ISSN: ISSN 0022-2623
PubMed: 24032981
DOI: 10.1021/JM4012559