Iron in PDB 8avi: Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme

All present enzymatic activity of Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme:
1.14.99.48;

The structure of Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme, PDB code: 8avi was solved by H.K.Andersen, M.Hammerstad, H.-P.Hersleth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.04 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.703, 48.941, 100.931, 90, 90, 90
R / Rfree (%)	20.1 / 23.9

The binding sites of Iron atom in the Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme (pdb code 8avi). 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 Isdg From Bacillus Cereus in Complex with Heme, PDB code: 8avi:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme


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 Isdg From Bacillus Cereus in Complex with Heme within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:107.6 occ:0.75 FE A:HEM201 0.0 107.6 0.8 ND A:HEM201 2.0 96.7 0.8 NB A:HEM201 2.0 106.6 0.8 NA A:HEM201 2.0 106.0 0.8 NC A:HEM201 2.0 104.0 0.8 NE2 A:HIS76 2.8 103.5 1.0 C4D A:HEM201 3.0 91.5 0.8 C1C A:HEM201 3.0 103.2 0.8 C4B A:HEM201 3.0 104.9 0.8 C1A A:HEM201 3.0 100.4 0.8 C1B A:HEM201 3.0 109.0 0.8 C4A A:HEM201 3.0 105.8 0.8 C1D A:HEM201 3.0 89.3 0.8 C4C A:HEM201 3.1 94.0 0.8 CE1 A:HIS76 3.1 107.3 1.0 CHA A:HEM201 3.3 96.1 0.8 CHC A:HEM201 3.3 101.5 0.8 CHB A:HEM201 3.4 106.4 0.8 CHD A:HEM201 3.4 89.4 0.8 CD2 A:HIS76 4.0 105.2 1.0 C3D A:HEM201 4.2 83.0 0.8 C2D A:HEM201 4.2 83.5 0.8 C2C A:HEM201 4.2 96.1 0.8 C3A A:HEM201 4.2 104.5 0.8 C2B A:HEM201 4.2 109.8 0.8 C2A A:HEM201 4.2 101.1 0.8 C3B A:HEM201 4.3 106.3 0.8 C3C A:HEM201 4.3 94.7 0.8 ND1 A:HIS76 4.3 113.3 1.0 ND2 A:ASN6 4.6 84.4 1.0 CZ A:PHE22 4.7 57.2 1.0 CG A:HIS76 4.8 110.5 1.0 OE1 A:GLN79 4.8 116.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Isdg From Bacillus Cereus in Complex with Heme


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 Isdg From Bacillus Cereus in Complex with Heme within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:91.6 occ:0.50 FE B:HEM200 0.0 91.6 0.5 ND B:HEM200 2.0 80.5 0.5 NC B:HEM200 2.0 78.1 0.5 NB B:HEM200 2.1 95.0 0.5 NA B:HEM200 2.1 92.8 0.5 NE2 B:HIS76 2.6 100.1 1.0 C4C B:HEM200 3.0 76.4 0.5 C1D B:HEM200 3.0 72.2 0.5 C1C B:HEM200 3.0 79.5 0.5 C4A B:HEM200 3.0 98.5 0.5 C4D B:HEM200 3.1 76.3 0.5 C1B B:HEM200 3.1 100.5 0.5 C1A B:HEM200 3.1 90.8 0.5 C4B B:HEM200 3.1 92.0 0.5 CE1 B:HIS76 3.1 97.3 1.0 CHD B:HEM200 3.4 75.6 0.5 CHB B:HEM200 3.4 100.6 0.5 CHA B:HEM200 3.4 81.3 0.5 CHC B:HEM200 3.4 87.1 0.5 CD2 B:HIS76 3.8 101.4 1.0 C2C B:HEM200 4.2 77.2 0.5 C3C B:HEM200 4.2 74.2 0.5 C2D B:HEM200 4.2 65.3 0.5 C3A B:HEM200 4.2 96.6 0.5 C3D B:HEM200 4.3 66.2 0.5 C2A B:HEM200 4.3 92.0 0.5 C2B B:HEM200 4.3 101.0 0.5 C3B B:HEM200 4.3 95.5 0.5 ND1 B:HIS76 4.3 101.2 1.0 CG B:HIS76 4.7 102.0 1.0 ND2 B:ASN6 4.8 63.0 0.5 CZ B:PHE22 4.9 56.1 1.0

M.Hammerstad, A.K.Rugtveit, S.Dahlen, H.K.Andersen, H.P.Hersleth. Functional Diversity of Homologous Oxidoreductases-Tuning of Substrate Specificity By A Fad-Stacking Residue For Iron Acquisition and Flavodoxin Reduction. Antioxidants V. 12 2023.
ISSN: ESSN 2076-3921
PubMed: 37371954
DOI: 10.3390/ANTIOX12061224