Iron in PDB 3r2u: 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col

The structure of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col, PDB code: 3r2u was solved by G.Minasov, Z.Wawrzak, A.Halavaty, L.Shuvalova, I.Dubrovska, J.Winsor, O.Kiryukhina, L.Papazisi, W.F.Anderson, Center For Structural Genomicsof Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.98 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.484, 92.484, 385.395, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 19.7

The structure of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col (pdb code 3r2u). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col, PDB code: 3r2u:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe443 b:52.5 occ:1.00 O A:HOH479 2.2 19.6 1.0 OD2 A:ASP145 2.2 21.2 1.0 O A:HOH450 2.3 15.7 1.0 NE2 A:HIS119 2.3 21.2 1.0 O A:HOH454 2.4 15.1 1.0 NE2 A:HIS56 2.4 20.3 1.0 CD2 A:HIS119 3.1 20.0 1.0 CG A:ASP145 3.2 18.2 1.0 CD2 A:HIS56 3.3 22.0 1.0 CE1 A:HIS119 3.3 22.6 1.0 CE1 A:HIS56 3.4 19.4 1.0 CB A:ASP145 3.7 19.9 1.0 OD1 A:ASP145 4.3 20.8 1.0 ND1 A:HIS58 4.3 19.6 1.0 N A:ALA59 4.3 20.3 1.0 CG A:HIS119 4.3 22.2 1.0 O A:HOH832 4.3 32.2 1.0 OD2 A:ASP60 4.3 30.3 1.0 OD1 A:ASP60 4.4 21.4 1.0 ND1 A:HIS119 4.4 23.4 1.0 CG A:HIS56 4.5 21.9 1.0 OD2 A:ASP156 4.5 37.1 1.0 ND1 A:HIS56 4.5 20.7 1.0 CA A:HIS58 4.6 18.7 1.0 CG A:ASP60 4.7 22.3 1.0 CE1 A:HIS195 4.7 24.6 1.0 OD1 A:ASP156 4.8 54.5 1.0 O A:ILE57 4.8 19.9 0.3 O A:ILE57 4.9 19.0 0.7 CB A:ALA59 4.9 22.8 1.0 C A:HIS58 5.0 20.4 1.0

Iron binding site 2 out of 4 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe443 b:49.8 occ:1.00 OD2 B:ASP145 2.1 23.6 1.0 O B:HOH960 2.1 24.1 1.0 O B:HOH503 2.2 17.5 1.0 NE2 B:HIS56 2.3 19.2 1.0 NE2 B:HIS119 2.4 21.6 1.0 O B:HOH914 2.4 20.2 1.0 CD2 B:HIS119 3.2 21.6 1.0 CG B:ASP145 3.2 22.7 1.0 CE1 B:HIS56 3.2 19.6 1.0 CD2 B:HIS56 3.3 21.2 1.0 CE1 B:HIS119 3.4 25.0 1.0 O B:HOH546 3.5 40.1 1.0 CB B:ASP145 3.7 21.5 1.0 ND1 B:HIS58 4.2 21.7 1.0 OD1 B:ASP145 4.2 24.9 1.0 OD2 B:ASP60 4.3 35.4 1.0 OD1 B:ASP60 4.3 24.2 1.0 ND1 B:HIS56 4.4 23.4 1.0 CG B:HIS119 4.4 22.9 1.0 N B:ALA59 4.4 22.9 1.0 CG B:HIS56 4.4 22.1 1.0 ND1 B:HIS119 4.5 24.8 1.0 CA B:HIS58 4.5 21.9 1.0 CE1 B:HIS195 4.6 24.9 1.0 OD1 B:ASP156 4.6 50.3 1.0 CG B:ASP60 4.7 26.9 1.0 ND1 B:HIS195 4.9 23.7 1.0 O B:ILE57 4.9 21.1 1.0

Iron binding site 3 out of 4 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe443 b:54.1 occ:1.00 O C:HOH972 2.0 15.1 0.7 OD2 C:ASP145 2.1 26.8 1.0 O C:HOH522 2.3 20.3 1.0 NE2 C:HIS119 2.3 25.1 1.0 NE2 C:HIS56 2.4 21.2 1.0 O C:HOH540 2.4 20.0 1.0 O C:HOH972 3.1 2.0 0.3 CD2 C:HIS119 3.2 27.1 1.0 CG C:ASP145 3.2 25.4 1.0 CE1 C:HIS56 3.3 22.9 1.0 CD2 C:HIS56 3.4 24.6 1.0 CE1 C:HIS119 3.4 27.4 1.0 CB C:ASP145 3.7 24.8 1.0 O C:HOH1080 4.0 37.9 1.0 OD2 C:ASP60 4.0 32.1 0.7 OD1 C:ASP60 4.1 26.5 0.7 OD1 C:ASP145 4.2 26.4 1.0 CG C:HIS119 4.3 28.7 1.0 OD1 C:ASP60 4.4 23.1 0.3 ND1 C:HIS58 4.4 26.4 1.0 ND1 C:HIS119 4.4 29.8 1.0 CG C:ASP60 4.4 26.3 0.7 ND1 C:HIS56 4.4 25.2 1.0 OD1 C:ASP156 4.4 62.5 1.0 CG C:HIS56 4.5 24.5 1.0 CE1 C:HIS195 4.5 26.5 1.0 N C:ALA59 4.5 23.3 1.0 CA C:HIS58 4.8 22.4 1.0 ND1 C:HIS195 4.8 23.8 1.0

Iron binding site 4 out of 4 in the 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase From Staphylococcus Aureus Subsp. Aureus Col within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe443 b:53.9 occ:1.00 OD2 D:ASP145 2.0 25.1 1.0 O D:HOH466 2.1 26.9 1.0 NE2 D:HIS56 2.3 19.8 1.0 O D:HOH479 2.3 20.8 1.0 NE2 D:HIS119 2.4 23.1 1.0 O D:HOH745 2.5 20.6 1.0 CG D:ASP145 3.1 24.3 1.0 CD2 D:HIS119 3.1 26.7 1.0 CD2 D:HIS56 3.2 19.7 1.0 CE1 D:HIS56 3.3 20.8 1.0 O D:HOH1084 3.3 35.8 1.0 CE1 D:HIS119 3.4 26.3 1.0 CB D:ASP145 3.6 23.8 1.0 OD1 D:ASP145 4.2 28.2 1.0 OD1 D:ASP60 4.2 28.9 1.0 OD2 D:ASP60 4.3 36.4 1.0 O D:HOH1072 4.3 33.5 1.0 CG D:HIS119 4.3 26.0 1.0 ND1 D:HIS56 4.4 22.8 1.0 CG D:HIS56 4.4 22.7 1.0 ND1 D:HIS58 4.4 23.7 1.0 N D:ALA59 4.4 22.6 1.0 ND1 D:HIS119 4.4 26.0 1.0 CE1 D:HIS195 4.5 28.8 1.0 CG D:ASP60 4.6 30.8 1.0 CA D:HIS58 4.6 22.4 1.0 O D:HOH1081 4.7 34.2 1.0 O D:HOH1083 4.7 35.4 1.0 ND1 D:HIS195 4.8 23.1 1.0

G.Minasov, Z.Wawrzak, A.Halavaty, L.Shuvalova, I.Dubrovska, J.Winsor, O.Kiryukhina, L.Papazisi, W.F.Anderson. 2.1 Angstrom Resolution Crystal Structure of Metallo-Beta-Lactamase Family Protein From Staphylococcus Aureus Subsp. Aureus Col To Be Published.