Iron in PDB 5fqa: Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II

All present enzymatic activity of Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II:
3.5.2.6;

The structure of Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II, PDB code: 5fqa was solved by S.T.Cahill, J.Brem, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.18 / 1.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	53.048, 61.500, 69.469, 90.00, 92.98, 90.00
R / Rfree (%)	11.9 / 14

The binding sites of Iron atom in the Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II (pdb code 5fqa). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II, PDB code: 5fqa:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II


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 Bacillus Cereus Metallo-Beta-Lactamase II within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe258 b:17.0 occ:1.00 O A:OH263 1.7 18.0 1.0 ND1 A:HIS118 2.0 8.8 0.2 ND1 A:HIS118 2.1 15.0 0.8 NE2 A:HIS179 2.1 11.7 1.0 NE2 A:HIS116 2.2 12.1 1.0 O A:HOH2144 2.4 29.2 1.0 OD1 A:CSD198 2.4 12.2 0.2 CE1 A:HIS118 3.0 10.7 0.2 CE1 A:HIS118 3.0 15.4 0.8 CG A:HIS118 3.0 6.9 0.2 CE1 A:HIS179 3.1 12.4 1.0 CG A:HIS118 3.1 14.4 0.8 CE1 A:HIS116 3.1 12.8 1.0 CD2 A:HIS179 3.1 10.8 1.0 CD2 A:HIS116 3.2 11.1 1.0 FE A:FE259 3.3 13.1 0.6 CB A:HIS118 3.4 14.4 0.8 CB A:HIS118 3.4 7.2 0.2 O A:HOH2244 3.7 20.6 1.0 OD1 A:ASP120 3.8 18.6 0.8 SG A:CSD198 3.9 16.1 1.0 CB A:CSD198 4.0 11.9 1.0 NE2 A:HIS118 4.1 10.2 0.2 CD2 A:HIS118 4.2 9.3 0.2 NE2 A:HIS118 4.2 15.6 0.8 CD2 A:HIS118 4.2 15.4 0.8 ND1 A:HIS179 4.2 12.0 1.0 ND1 A:HIS116 4.2 12.1 1.0 CG A:HIS179 4.3 10.3 1.0 CG A:HIS116 4.3 9.7 1.0 OD2 A:ASP120 4.4 14.7 0.8 O A:HOH2060 4.4 28.1 0.4 O A:HOH2158 4.4 35.1 1.0 CG A:ASP120 4.5 14.7 0.8 CG2 A:THR180 4.6 10.2 1.0 OD2 A:CSD198 4.6 15.8 0.2 O A:HOH2328 4.7 35.7 1.0 CA A:HIS118 4.8 8.4 0.2 O A:HOH2156 4.9 44.6 1.0 CA A:HIS118 4.9 13.4 0.8

Iron binding site 2 out of 2 in the Crystal Structure of Bacillus Cereus Metallo-Beta-Lactamase II


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 Bacillus Cereus Metallo-Beta-Lactamase II within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe259 b:13.1 occ:0.60 OD1 A:CSD198 1.5 12.2 0.2 O A:OH263 2.0 18.0 1.0 O A:HOH2244 2.1 20.6 1.0 NE2 A:HIS240 2.1 17.9 1.0 OD2 A:ASP120 2.2 14.7 0.8 OD2 A:CSD198 2.2 15.8 0.2 SG A:CSD198 2.3 16.1 1.0 O A:HOH2158 2.5 35.1 1.0 CE1 A:HIS240 3.1 17.3 1.0 CD2 A:HIS240 3.1 17.9 1.0 CG A:ASP120 3.2 14.7 0.8 O A:HOH2328 3.2 35.7 1.0 FE A:FE258 3.3 17.0 1.0 CB A:CSD198 3.5 11.9 1.0 OD1 A:ASP120 3.5 18.6 0.8 O A:HOH2144 3.6 29.2 1.0 NH2 A:ARG121 4.1 16.9 0.8 NE2 A:HIS179 4.2 11.7 1.0 ND1 A:HIS240 4.2 17.9 1.0 CG A:HIS240 4.3 17.4 1.0 NE A:ARG121 4.3 14.1 0.8 CB A:ASP120 4.4 14.9 0.8 NE2 A:HIS116 4.5 12.1 1.0 CE1 A:HIS179 4.5 12.4 1.0 CE1 A:HIS116 4.5 12.8 1.0 O A:HOH2258 4.6 16.7 1.0 NE A:ARG121 4.6 9.0 0.2 CZ A:ARG121 4.7 14.4 0.8 NH2 A:ARG121 4.7 10.2 0.2 CA A:CSD198 4.7 10.6 1.0 O A:HOH2277 5.0 28.5 1.0

S.T.Cahill, H.Tarhonskaya, A.M.Rydzik, E.Flashman, M.A.Mcdonough, C.J.Schofield, J.Brem. Use of Ferrous Iron By Metallo-Beta-Lactamases. J. Inorg. Biochem. V. 163 185 2016.
ISSN: ISSN 1873-3344
PubMed: 27498591
DOI: 10.1016/J.JINORGBIO.2016.07.013