Manganese in PDB 3hq1: Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+:
2.3.3.13;

The structure of Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+, PDB code: 3hq1 was solved by N.Koon, C.J.Squire, E.N.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.69 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.361, 154.803, 69.115, 90.00, 98.04, 90.00
R / Rfree (%)	17 / 20.4

The structure of Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+ also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Manganese atom in the Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+ (pdb code 3hq1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+, PDB code: 3hq1:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+


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 Leua Complexed with Citrate and MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn701 b:10.4 occ:0.65 MN A:MN701 0.0 10.4 0.7 MN A:MN701 1.8 12.6 0.3 OD2 A:ASP81 2.0 19.1 1.0 OD1 A:ASN321 2.1 15.8 1.0 NE2 A:HIS287 2.1 14.2 1.0 O A:HOH983 2.2 19.4 1.0 NE2 A:HIS285 2.3 12.1 1.0 CD2 A:HIS287 3.0 16.1 1.0 CG A:ASN321 3.0 11.8 1.0 CG A:ASP81 3.0 18.1 1.0 CE1 A:HIS287 3.2 16.5 1.0 CE1 A:HIS285 3.2 10.0 1.0 ND2 A:ASN321 3.3 10.5 1.0 CD2 A:HIS285 3.4 10.7 1.0 OD1 A:ASP81 3.5 20.4 1.0 O A:HOH683 4.1 30.9 1.0 CG A:HIS287 4.2 12.3 1.0 ND1 A:HIS287 4.2 17.6 1.0 CB A:ASP81 4.3 17.0 1.0 O A:HOH887 4.3 22.8 1.0 ND1 A:HIS285 4.4 10.7 1.0 CB A:ASN321 4.4 9.9 1.0 CG A:HIS285 4.5 7.7 1.0 O A:HOH920 4.5 17.0 1.0 O A:HOH728 4.7 11.2 1.0 CA A:ASN321 4.9 10.3 1.0

Manganese binding site 2 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+


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 Leua Complexed with Citrate and MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn701 b:12.6 occ:0.35 MN A:MN701 0.0 12.6 0.3 MN A:MN701 1.8 10.4 0.7 NE2 A:HIS287 2.4 14.2 1.0 NE2 A:HIS285 2.5 12.1 1.0 CE1 A:HIS287 2.8 16.5 1.0 OD2 A:ASP81 2.9 19.1 1.0 CD2 A:HIS285 3.3 10.7 1.0 O A:HOH983 3.3 19.4 1.0 CE1 A:HIS285 3.4 10.0 1.0 OD1 A:ASP81 3.5 20.4 1.0 CG A:ASP81 3.5 18.1 1.0 O A:HOH767 3.5 21.9 1.0 O A:HOH887 3.6 22.8 1.0 CD2 A:HIS287 3.7 16.1 1.0 OD1 A:ASN321 3.8 15.8 1.0 ND1 A:HIS287 4.1 17.6 1.0 CG A:HIS285 4.4 7.7 1.0 ND1 A:HIS285 4.4 10.7 1.0 O A:HOH768 4.5 37.8 1.0 CG A:HIS287 4.5 12.3 1.0 CG A:ASN321 4.8 11.8 1.0 O A:HOH683 4.9 30.9 1.0 CB A:ASP81 5.0 17.0 1.0 O A:HOH715 5.0 30.3 1.0

Manganese binding site 3 out of 3 in the Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Leua Complexed with Citrate and MN2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn702 b:12.2 occ:1.00 OD2 B:ASP81 2.1 13.8 0.5 OD2 B:ASP81 2.1 13.2 0.5 OHB B:FLC705 2.1 15.6 0.5 OB2 B:FLC705 2.1 11.0 0.5 NE2 B:HIS287 2.2 10.9 1.0 OHB B:FLC705 2.3 15.9 0.5 OB2 B:FLC705 2.3 10.3 0.5 NE2 B:HIS285 2.3 11.2 1.0 O B:HOH877 2.3 14.5 1.0 CBC B:FLC705 3.0 13.8 0.5 CBC B:FLC705 3.0 13.6 0.5 CB B:FLC705 3.0 15.0 0.5 CG B:ASP81 3.1 13.3 0.5 CE1 B:HIS287 3.1 14.7 1.0 CB B:FLC705 3.1 15.0 0.5 CD2 B:HIS285 3.2 11.4 1.0 CG B:ASP81 3.2 13.4 0.5 CD2 B:HIS287 3.3 12.0 1.0 CE1 B:HIS285 3.3 12.4 1.0 OD1 B:ASP81 3.3 14.1 0.5 CA B:FLC705 3.6 15.0 0.5 OD1 B:ASP81 3.7 14.8 0.5 ND2 B:ASN321 3.9 9.8 1.0 CA B:FLC705 4.0 15.0 0.5 OA2 B:FLC705 4.1 16.6 0.5 OG1 B:FLC705 4.1 16.9 0.5 OB1 B:FLC705 4.1 11.7 0.5 OB1 B:FLC705 4.2 12.0 0.5 CAC B:FLC705 4.2 15.6 0.5 ND1 B:HIS287 4.2 13.5 1.0 CGC B:FLC705 4.3 16.8 0.5 OA2 B:FLC705 4.3 15.2 0.5 CG B:FLC705 4.3 14.5 0.5 CG B:HIS285 4.3 8.5 1.0 CG B:FLC705 4.3 14.9 0.5 ND1 B:HIS285 4.4 8.1 1.0 CG B:HIS287 4.4 10.1 1.0 OG2 B:FLC705 4.4 16.3 0.5 CB B:ASP81 4.4 13.6 0.5 NH2 B:ARG80 4.4 17.9 1.0 CB B:ASP81 4.5 13.6 0.5 CGC B:FLC705 4.7 16.2 0.5 CAC B:FLC705 4.7 14.9 0.5 OG1 B:FLC705 4.8 16.6 0.5 CG B:ASN321 4.8 9.7 1.0 O B:HOH1001 4.8 30.9 1.0 OD1 B:ASN321 4.9 10.5 1.0

N.Koon, C.J.Squire, E.N.Baker. Probing the Active Site of M. Tuberculosis Leua To Be Published.