Manganese in PDB 4a03: Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph:
1.1.1.267;

The structure of Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph, PDB code: 4a03 was solved by C.Bjorkelid, T.Bergfors, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.21 / 1.65
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	110.510, 110.510, 137.000, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.6

The binding sites of Manganese atom in the Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph (pdb code 4a03). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph, PDB code: 4a03:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:12.6 occ:1.00 O2 A:F98501 1.9 16.4 1.0 OD1 A:ASP151 2.0 16.0 1.0 OE1 A:GLU153 2.0 14.0 1.0 OE2 A:GLU222 2.0 12.2 1.0 O1 A:F98501 2.3 14.7 1.0 N1 A:F98501 2.7 15.6 1.0 C1 A:F98501 2.8 15.6 1.0 CD A:GLU153 2.9 12.8 1.0 CD A:GLU222 3.0 12.8 1.0 CG A:ASP151 3.0 16.0 1.0 OE2 A:GLU153 3.2 14.3 1.0 OD2 A:ASP151 3.5 16.2 1.0 OE1 A:GLU222 3.6 14.1 1.0 NZ A:LYS128 3.6 14.7 1.0 N A:SER152 4.0 13.4 1.0 C2 A:F98501 4.0 15.9 1.0 OG A:SER152 4.0 19.0 1.0 C5N A:NDP601 4.1 16.7 1.0 CG A:GLU222 4.1 11.2 1.0 ND2 A:ASN218 4.2 11.5 1.0 C3 A:F98501 4.2 15.6 1.0 C11 A:F98501 4.2 16.6 1.0 CB A:ASP151 4.3 14.8 1.0 CG A:GLU153 4.3 12.7 1.0 N A:GLU153 4.4 12.1 1.0 C A:ASP151 4.6 14.0 1.0 CA A:ASP151 4.6 13.8 1.0 CB A:GLU153 4.7 11.9 1.0 C4N A:NDP601 4.8 16.2 1.0 C6N A:NDP601 4.8 15.7 1.0 CA A:SER152 4.8 13.5 1.0 OD1 A:ASN218 4.9 12.4 1.0 CB A:SER152 4.9 15.4 1.0 CE A:LYS128 4.9 15.2 1.0 NZ A:LYS219 4.9 11.4 1.0 CG A:ASN218 5.0 11.7 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic FR900098 and Cofactor Nadph within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn401 b:16.7 occ:1.00 OE2 B:GLU222 1.9 17.1 1.0 O2 B:F98501 2.0 18.1 1.0 OD1 B:ASP151 2.0 17.6 1.0 OE1 B:GLU153 2.1 16.9 1.0 O1 B:F98501 2.2 19.6 1.0 N1 B:F98501 2.7 19.4 1.0 C1 B:F98501 2.7 18.7 1.0 CD B:GLU153 2.9 17.2 1.0 CD B:GLU222 3.0 15.1 1.0 CG B:ASP151 3.1 19.6 1.0 OE2 B:GLU153 3.1 17.6 1.0 OE1 B:GLU222 3.5 16.2 1.0 OD2 B:ASP151 3.5 20.1 1.0 NZ B:LYS128 3.6 20.6 1.0 OG B:SER152 3.9 21.6 1.0 C2 B:F98501 4.0 18.5 1.0 N B:SER152 4.0 16.5 1.0 CG B:GLU222 4.1 15.4 1.0 C3 B:F98501 4.2 18.0 1.0 C11 B:F98501 4.2 18.7 1.0 C5N B:NDP601 4.2 20.8 1.0 ND2 B:ASN218 4.2 15.9 1.0 CB B:ASP151 4.3 18.3 1.0 CG B:GLU153 4.3 16.3 1.0 N B:GLU153 4.4 14.6 1.0 CA B:ASP151 4.6 17.6 1.0 C B:ASP151 4.6 17.5 1.0 CB B:GLU153 4.8 15.8 1.0 CB B:SER152 4.8 18.7 1.0 OD1 B:ASN218 4.8 16.3 1.0 CA B:SER152 4.9 16.5 1.0 C6N B:NDP601 4.9 21.1 1.0 C4N B:NDP601 4.9 19.9 1.0 NZ B:LYS219 4.9 12.2 1.0 CE B:LYS128 4.9 22.2 1.0 CG B:ASN218 5.0 15.8 1.0

C.Bjorkelid, T.Bergfors, T.Unge, S.L.Mowbray, T.A.Jones. Structural Studies on Mycobacterium Tuberculosis Dxr in Complex with the Antibiotic Fr-900098. Acta Crystallogr.,Sect.D V. 68 134 2012.
ISSN: ISSN 0907-4449
PubMed: 22281742
DOI: 10.1107/S0907444911052231