Iron in PDB 4cvy: Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron.

The structure of Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron., PDB code: 4cvy was solved by J.Neres, R.C.Hartkoorn, L.R.Chiarelli, R.Gadupudi, M.Pasca, G.Mori, D.Farina, S.Salina, V.Makarov, G.S.Kolly, E.Molteni, C.Binda, N.Dhar, S.Ferrari, P.Brodin, V.Delorme, V.Landry, A.L.De Jesus Lopes Ribeiro, P.Saxena, F.Pojer, A.Venturelli, A.Carta, R.Luciani, A.Porta, G.Zanoni, E.De Rossi, M.P.Costi, G.Riccardi, S.T.Cole, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.04 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.970, 128.150, 138.420, 90.00, 90.00, 90.00
R / Rfree (%)	20.765 / 25.382

The binding sites of Iron atom in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron. (pdb code 4cvy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron., PDB code: 4cvy:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1293 b:48.7 occ:1.00 NE2 A:HIS251 2.0 30.2 1.0 NE2 A:HIS97 2.3 33.7 1.0 OD1 A:ASP99 2.3 38.3 1.0 CE1 A:HIS251 3.0 38.4 1.0 CD2 A:HIS251 3.0 33.1 1.0 CE1 A:HIS97 3.2 35.0 1.0 CG A:ASP99 3.2 34.7 1.0 CD2 A:HIS97 3.3 32.4 1.0 OD2 A:ASP99 3.5 39.1 1.0 ND1 A:HIS251 4.1 36.6 1.0 CG A:HIS251 4.2 31.9 1.0 ND1 A:HIS97 4.3 36.5 1.0 CG A:HIS97 4.4 36.1 1.0 CB A:ASP99 4.6 32.2 1.0 O A:HOH2010 4.6 47.8 1.0 CA A:ASP99 4.9 31.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1290 b:51.3 occ:1.00 NE2 B:HIS251 2.0 29.1 1.0 OD1 B:ASP99 2.2 33.3 1.0 NE2 B:HIS97 2.2 32.5 1.0 CE1 B:HIS251 2.8 33.4 1.0 CG B:ASP99 3.1 31.6 1.0 CD2 B:HIS251 3.1 29.8 1.0 CD2 B:HIS97 3.2 31.8 1.0 CE1 B:HIS97 3.3 32.4 1.0 OD2 B:ASP99 3.3 34.7 1.0 ND1 B:HIS251 4.0 32.8 1.0 CG B:HIS251 4.2 29.0 1.0 CG B:HIS97 4.3 30.2 1.0 ND1 B:HIS97 4.3 30.6 1.0 CB B:ASP99 4.4 28.1 1.0 O B:HOH2017 4.5 39.1 1.0 CA B:ASP99 4.8 26.6 1.0

Iron binding site 3 out of 4 in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron. within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe1286 b:57.0 occ:1.00 NE2 C:HIS251 2.0 36.7 1.0 NE2 C:HIS97 2.1 37.8 1.0 OD1 C:ASP99 2.2 38.6 1.0 CE1 C:HIS251 2.9 39.4 1.0 CE1 C:HIS97 2.9 38.2 1.0 CD2 C:HIS251 3.1 38.1 1.0 CG C:ASP99 3.2 41.5 1.0 CD2 C:HIS97 3.2 35.4 1.0 OD2 C:ASP99 3.5 41.6 1.0 ND1 C:HIS251 4.0 34.5 1.0 ND1 C:HIS97 4.1 41.0 1.0 O C:HOH2010 4.1 45.1 1.0 CG C:HIS251 4.1 33.5 1.0 CG C:HIS97 4.3 35.6 1.0 CB C:ASP99 4.5 39.3 1.0 CB C:ALA93 4.8 67.4 1.0 CA C:ASP99 4.8 34.8 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of the M. Tuberculosis Sulfate Ester Dioxygenase RV3406 in Complex with Iron. within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe1287 b:49.5 occ:1.00 NE2 D:HIS251 2.0 33.1 1.0 OD1 D:ASP99 2.2 41.8 1.0 NE2 D:HIS97 2.3 34.0 1.0 CE1 D:HIS251 2.9 40.0 1.0 CD2 D:HIS251 3.0 35.4 1.0 CG D:ASP99 3.1 38.4 1.0 CD2 D:HIS97 3.2 33.0 1.0 CE1 D:HIS97 3.3 37.4 1.0 OD2 D:ASP99 3.3 41.3 1.0 ND1 D:HIS251 4.0 36.8 1.0 CG D:HIS251 4.1 32.0 1.0 ND1 D:HIS97 4.4 35.5 1.0 CG D:HIS97 4.4 32.7 1.0 CB D:ASP99 4.5 33.7 1.0 CA D:ASP99 4.8 32.0 1.0

J.Neres, R.C.Hartkoorn, L.R.Chiarelli, R.Gadupudi, M.R.Pasca, G.Mori, D.Farina, S.Savina, V.Makarov, G.S.Kolly, E.Molteni, C.Binda, N.Dhar, S.Ferrari, P.Brodin, V.Delorme, V.Landry, A.L.D.J.L.Ribeiro, A.Venturelli, P.Saxena, F.Pojer, A.Carta, R.Luciani, A.Porta, G.Zanoni, E.De Rossi, M.P.Costi, G.Riccardi, S.T.Cole. 2-Carboxyquinoxalines Kill Mycobacterium Tuberculosis Through Non-Covalent Inhibition of DPRE1. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25427196
DOI: 10.1021/CB5007163