Manganese in PDB 4jn6: Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37

All present enzymatic activity of Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37:
1.2.1.10; 4.1.3.39;

The structure of Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37, PDB code: 4jn6 was solved by J.Carere, S.E.Mckenna, M.S.Kimber, S.Y.K.Seah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.89 / 1.93
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.690, 142.690, 148.170, 90.00, 95.08, 90.00
R / Rfree (%)	17.4 / 20.6

The structure of Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Manganese atom in the Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37 (pdb code 4jn6). 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 the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37, PDB code: 4jn6:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37


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 the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn402 b:42.0 occ:1.00 NE2 A:HIS200 2.3 40.3 1.0 OD1 A:ASP16 2.3 40.1 1.0 NE2 A:HIS198 2.3 42.2 1.0 O1 A:OXL401 2.3 27.9 0.7 O2 A:OXL401 2.3 39.6 0.7 O A:HOH578 2.6 44.6 1.0 C2 A:OXL401 2.9 44.0 0.7 C1 A:OXL401 3.0 38.8 0.7 CD2 A:HIS200 3.1 39.8 1.0 CG A:ASP16 3.2 41.0 1.0 CD2 A:HIS198 3.2 41.9 1.0 CE1 A:HIS198 3.3 40.7 1.0 CE1 A:HIS200 3.4 40.7 1.0 OD2 A:ASP16 3.4 40.2 1.0 ND2 A:ASN234 3.9 43.0 1.0 O4 A:OXL401 3.9 52.7 0.7 O3 A:OXL401 4.2 37.6 0.7 NH2 A:ARG15 4.3 37.3 1.0 CG A:HIS200 4.3 43.2 1.0 CG A:HIS198 4.4 40.8 1.0 ND1 A:HIS198 4.4 47.8 1.0 ND1 A:HIS200 4.4 42.4 1.0 CB A:ASP16 4.5 35.2 1.0 NH1 A:ARG15 4.6 37.1 1.0 O A:HOH595 4.7 45.6 1.0 CG A:ASN234 4.9 39.7 1.0 CZ A:ARG15 4.9 43.3 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37


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 the Aldolase-Dehydrogenase Complex From Mycobacterium Tuberculosis HRV37 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mn403 b:34.8 occ:1.00 O4 C:OXL401 2.1 28.2 0.8 OD2 C:ASP16 2.2 27.5 1.0 NE2 C:HIS200 2.2 32.1 1.0 NE2 C:HIS198 2.3 26.1 1.0 O1 C:OXL401 2.4 31.4 0.8 O C:HOH540 2.5 36.1 1.0 C2 C:OXL401 2.9 32.8 0.8 C1 C:OXL401 2.9 33.1 0.8 CD2 C:HIS200 3.1 28.6 1.0 CE1 C:HIS200 3.2 30.3 1.0 CE1 C:HIS198 3.2 31.1 1.0 CG C:ASP16 3.3 35.9 1.0 CD2 C:HIS198 3.4 33.1 1.0 OD1 C:ASP16 3.7 33.2 1.0 ND2 C:ASN234 3.9 36.3 1.0 O2 C:OXL401 4.1 22.9 0.8 O C:HOH589 4.1 44.0 1.0 NH2 C:ARG15 4.1 36.3 1.0 O3 C:OXL401 4.2 42.2 0.8 ND1 C:HIS200 4.3 33.6 1.0 CG C:HIS200 4.3 34.5 1.0 ND1 C:HIS198 4.3 31.9 1.0 CG C:HIS198 4.5 35.8 1.0 CB C:ASP16 4.5 28.1 1.0 NH1 C:ARG15 4.6 28.2 1.0 O C:HOH606 4.6 47.2 1.0 CZ C:ARG15 4.8 34.8 1.0 CG C:ASN234 5.0 41.3 1.0

J.Carere, S.E.Mckenna, M.S.Kimber, S.Y.Seah. Characterization of An Aldolase-Dehydrogenase Complex From the Cholesterol Degradation Pathway of Mycobacterium Tuberculosis. Biochemistry V. 52 3502 2013.
ISSN: ISSN 0006-2960
PubMed: 23614353
DOI: 10.1021/BI400351H