Magnesium in PDB 4nxi: RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis

The structure of RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis, PDB code: 4nxi was solved by D.Albesa-Jove, S.Urresti, N.Comino, M.E.Guerin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.66 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.060, 41.109, 66.900, 99.26, 84.59, 102.83
R / Rfree (%)	14.3 / 17.9

The binding sites of Magnesium atom in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis (pdb code 4nxi). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis, PDB code: 4nxi:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:23.1 occ:1.00 O A:HOH556 2.0 15.9 1.0 O A:HOH504 2.1 19.4 1.0 O A:HOH427 2.1 17.3 1.0 O A:HOH436 2.3 22.9 1.0 O A:HOH466 2.3 29.5 1.0 ND1 A:HIS43 2.3 11.9 1.0 CE1 A:HIS43 3.0 18.5 1.0 CG A:HIS43 3.5 9.2 1.0 O A:HOH546 3.8 24.6 1.0 OE2 A:GLU79 3.8 26.4 1.0 O A:HOH422 3.9 19.2 1.0 O A:HOH405 3.9 14.6 1.0 CB A:HIS43 4.0 11.5 1.0 O A:PHE42 4.1 11.8 1.0 NE2 A:HIS43 4.2 10.1 1.0 O A:HOH544 4.2 38.7 1.0 CA A:HIS43 4.4 10.5 1.0 CD2 A:HIS43 4.5 12.8 1.0 CD A:GLU79 4.5 20.1 1.0 OE1 A:GLU79 4.5 25.4 1.0 CB A:ALA84 4.6 15.8 1.0 C A:PHE42 4.9 11.6 1.0

Magnesium binding site 2 out of 4 in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg301 b:29.4 occ:1.00 O B:HOH427 1.9 23.9 1.0 O B:HOH431 2.0 23.8 1.0 O B:HOH493 2.1 27.5 1.0 O B:HOH550 2.1 28.4 1.0 O B:HOH415 2.3 22.4 1.0 ND1 B:HIS43 2.3 15.1 1.0 CE1 B:HIS43 3.0 16.1 1.0 OE2 B:GLU79 3.5 17.6 1.0 CG B:HIS43 3.5 13.0 1.0 O B:HOH411 3.8 12.4 1.0 CB B:HIS43 4.1 11.4 1.0 O B:HOH426 4.2 17.5 1.0 NE2 B:HIS43 4.2 13.7 1.0 O B:PHE42 4.3 11.8 1.0 O B:HOH514 4.4 22.2 1.0 O B:HOH501 4.4 34.7 1.0 CA B:HIS43 4.5 9.7 1.0 CD2 B:HIS43 4.5 11.5 1.0 CD B:GLU79 4.5 16.9 1.0 C2 B:EDO304 4.5 22.7 0.4 O B:HOH494 4.5 24.0 1.0 O2 B:EDO304 4.6 24.4 0.4 OE1 B:GLU79 4.7 13.3 1.0

Magnesium binding site 3 out of 4 in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:43.8 occ:1.00 OE1 B:GLN60 1.9 39.1 1.0 O B:HOH593 2.1 48.5 1.0 O B:HOH590 2.2 45.5 1.0 O B:HOH591 2.2 25.4 1.0 O B:HOH589 2.4 45.7 1.0 O B:HOH592 2.5 27.0 1.0 CD B:GLN60 3.1 46.7 1.0 NE2 B:GLN60 3.7 41.7 1.0 OE1 B:GLU59 4.3 62.7 1.0 CG B:GLN60 4.3 33.4 1.0 CA B:GLN60 4.4 38.9 1.0 CB B:GLN60 4.4 30.1 1.0 CB B:GLU63 4.8 47.1 1.0 N B:GLN60 5.0 41.9 1.0

Magnesium binding site 4 out of 4 in the RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of RV2466C Mediates the Activation of TP053 to Kill Replicating and Non- Replicating Mycobacterium Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:41.8 occ:1.00 O B:HOH595 2.0 20.8 1.0 O B:HOH594 2.1 39.4 1.0 O B:HOH598 2.1 42.7 1.0 OD1 B:ASP130 2.1 11.4 1.0 O B:HOH596 2.3 30.9 1.0 O B:HOH597 2.4 23.0 1.0 CG B:ASP130 3.0 13.2 1.0 OD2 B:ASP130 3.3 14.6 1.0 CB B:ASP130 4.4 8.6 1.0 O B:HOH430 4.4 19.0 1.0 C B:ASP130 4.5 6.8 1.0 N B:ALA131 4.6 10.8 1.0 CA B:ALA131 4.8 10.2 1.0 O B:ASP130 4.8 6.9 1.0 CA B:ASP130 4.8 8.0 1.0

D.Albesa-Jove, L.R.Chiarelli, V.Makarov, M.R.Pasca, S.Urresti, G.Mori, E.Salina, A.Vocat, N.Comino, E.Mohorko, S.Ryabova, B.Pfieiffer, A.L.Lopes Ribeiro, A.Rodrigo-Unzueta, M.Tersa, G.Zanoni, S.Buroni, K.H.Altmann, R.C.Hartkoorn, R.Glockshuber, S.T.Cole, G.Riccardi, M.E.Guerin. RV2466C Mediates the Activation of TP053 to Kill Replicating and Non-Replicating Mycobacterium Tuberculosis. Acs Chem.Biol. V. 9 1567 2014.
ISSN: ISSN 1554-8929
PubMed: 24877756
DOI: 10.1021/CB500149M