Iron in PDB 8smu: Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp

The structure of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp, PDB code: 8smu was solved by B.J.Mahoney, D.Cascio, R.T.Clubb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.32 / 2.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.826, 272.783, 73.518, 90, 114.22, 90
R / Rfree (%)	20.9 / 23.3

The structure of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp (pdb code 8smu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp, PDB code: 8smu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:53.3 occ:1.00 FE A:HEM501 0.0 53.3 1.0 ND A:HEM501 2.0 53.3 1.0 NC A:HEM501 2.1 53.2 1.0 NA A:HEM501 2.1 53.4 1.0 NB A:HEM501 2.1 53.8 1.0 OH A:TYR60 2.1 47.8 1.0 CZ A:TYR60 3.0 46.3 1.0 C1A A:HEM501 3.1 53.1 1.0 C4D A:HEM501 3.1 52.9 1.0 C1D A:HEM501 3.1 53.1 1.0 C1C A:HEM501 3.1 53.3 1.0 C4C A:HEM501 3.1 53.3 1.0 C4A A:HEM501 3.1 53.7 1.0 C4B A:HEM501 3.1 54.1 1.0 C1B A:HEM501 3.1 54.2 1.0 CHA A:HEM501 3.4 52.8 1.0 CHC A:HEM501 3.4 53.9 1.0 CHD A:HEM501 3.5 53.4 1.0 CHB A:HEM501 3.5 54.0 1.0 CE2 A:PHE188 3.5 41.7 1.0 CZ A:PHE188 3.5 42.0 1.0 CE2 A:TYR60 3.7 45.8 1.0 NE2 A:HIS111 3.8 70.8 1.0 CE1 A:TYR60 3.9 45.3 1.0 CE1 A:PHE188 4.0 42.4 1.0 CD2 A:PHE188 4.0 41.3 1.0 C3D A:HEM501 4.3 52.5 1.0 C2D A:HEM501 4.3 52.5 1.0 C2A A:HEM501 4.3 53.0 1.0 C3C A:HEM501 4.3 52.9 1.0 C2C A:HEM501 4.3 52.8 1.0 C3A A:HEM501 4.3 53.1 1.0 C3B A:HEM501 4.3 54.9 1.0 C2B A:HEM501 4.4 54.6 1.0 CD1 A:PHE188 4.5 41.5 1.0 CG A:PHE188 4.5 40.8 1.0 CE1 A:HIS111 4.5 70.7 1.0 CD2 A:HIS111 4.6 70.2 1.0 CD1 A:LEU115 4.9 70.2 1.0 CD2 A:TYR60 4.9 45.3 1.0

Iron binding site 2 out of 4 in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:65.6 occ:1.00 FE B:HEM501 0.0 65.6 1.0 NB B:HEM501 2.1 65.9 1.0 NC B:HEM501 2.1 65.5 1.0 ND B:HEM501 2.1 65.7 1.0 NA B:HEM501 2.1 66.1 1.0 OH B:TYR60 2.1 64.1 1.0 CZ B:TYR60 3.0 63.0 1.0 C1B B:HEM501 3.1 66.1 1.0 C1C B:HEM501 3.1 65.4 1.0 C4B B:HEM501 3.1 65.9 1.0 C1A B:HEM501 3.1 66.3 1.0 C4D B:HEM501 3.1 65.6 1.0 C4A B:HEM501 3.1 66.2 1.0 C1D B:HEM501 3.1 65.4 1.0 C4C B:HEM501 3.1 65.3 1.0 CHC B:HEM501 3.4 65.7 1.0 CHB B:HEM501 3.4 66.0 1.0 CHA B:HEM501 3.4 65.8 1.0 CHD B:HEM501 3.5 65.4 1.0 CE2 B:PHE188 3.5 60.3 1.0 CZ B:PHE188 3.6 60.4 1.0 CE2 B:TYR60 3.6 62.3 1.0 NE2 B:HIS111 3.7 73.3 1.0 CE1 B:TYR60 3.8 62.6 1.0 CE1 B:PHE188 4.1 60.3 1.0 CD2 B:PHE188 4.1 59.4 1.0 C3B B:HEM501 4.3 66.2 1.0 C2B B:HEM501 4.3 66.2 1.0 C3C B:HEM501 4.3 65.0 1.0 C2C B:HEM501 4.3 64.8 1.0 C2A B:HEM501 4.3 67.2 1.0 C3A B:HEM501 4.3 66.7 1.0 C3D B:HEM501 4.3 65.2 1.0 C2D B:HEM501 4.3 65.2 1.0 CD2 B:HIS111 4.4 72.2 1.0 CD1 B:PHE188 4.6 59.3 1.0 CG B:PHE188 4.6 58.4 1.0 CE1 B:HIS111 4.7 73.1 1.0 CD2 B:TYR60 4.8 61.8 1.0 CD1 B:LEU115 4.8 63.2 1.0 CD1 B:TYR60 4.9 62.1 1.0

Iron binding site 3 out of 4 in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:52.4 occ:1.00 FE C:HEM501 0.0 52.4 1.0 ND C:HEM501 2.0 52.0 1.0 NA C:HEM501 2.1 52.3 1.0 NC C:HEM501 2.1 52.7 1.0 NB C:HEM501 2.1 53.4 1.0 OH C:TYR60 2.1 53.5 1.0 C4D C:HEM501 3.0 51.7 1.0 C1A C:HEM501 3.1 52.1 1.0 C1D C:HEM501 3.1 51.5 1.0 C1C C:HEM501 3.1 53.2 1.0 CZ C:TYR60 3.1 51.5 1.0 C4B C:HEM501 3.1 54.0 1.0 C4A C:HEM501 3.1 52.5 1.0 C4C C:HEM501 3.1 52.5 1.0 C1B C:HEM501 3.1 53.6 1.0 CHA C:HEM501 3.4 51.9 1.0 CHC C:HEM501 3.4 53.5 1.0 CZ C:PHE188 3.4 47.2 1.0 CE2 C:PHE188 3.4 47.2 1.0 CHD C:HEM501 3.4 51.7 1.0 CHB C:HEM501 3.5 52.9 1.0 CE2 C:TYR60 3.7 50.0 1.0 CE1 C:PHE188 4.0 47.5 1.0 NE2 C:HIS111 4.0 70.8 1.0 CE1 C:TYR60 4.0 50.6 1.0 CD2 C:PHE188 4.0 46.6 1.0 C3D C:HEM501 4.3 51.0 1.0 C2D C:HEM501 4.3 51.1 1.0 C2A C:HEM501 4.3 52.6 1.0 C3B C:HEM501 4.3 55.1 1.0 C3A C:HEM501 4.3 52.2 1.0 C3C C:HEM501 4.3 52.8 1.0 C2C C:HEM501 4.3 53.5 1.0 C2B C:HEM501 4.3 54.6 1.0 CD1 C:PHE188 4.4 46.8 1.0 CG C:PHE188 4.5 46.0 1.0 CE1 C:HIS111 4.6 70.7 1.0 CD2 C:HIS111 4.8 70.2 1.0 CD2 C:TYR60 4.9 48.9 1.0 CD1 C:LEU115 5.0 69.5 1.0

Iron binding site 4 out of 4 in the Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Integral Fusion of the Htaa CR2 Domain From Corynebacterium Diphtheriae Within Egfp within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:71.8 occ:1.00 FE D:HEM501 0.0 71.8 1.0 NB D:HEM501 2.1 71.9 1.0 ND D:HEM501 2.1 71.2 1.0 NC D:HEM501 2.1 71.7 1.0 NA D:HEM501 2.1 71.8 1.0 OH D:TYR60 2.1 74.6 1.0 CZ D:TYR60 3.0 73.3 1.0 C1B D:HEM501 3.1 72.2 1.0 C1C D:HEM501 3.1 71.6 1.0 C1A D:HEM501 3.1 71.8 1.0 C4D D:HEM501 3.1 71.0 1.0 C4B D:HEM501 3.1 71.9 1.0 C4A D:HEM501 3.1 72.1 1.0 C1D D:HEM501 3.1 71.0 1.0 C4C D:HEM501 3.1 71.4 1.0 CHC D:HEM501 3.4 71.8 1.0 CHB D:HEM501 3.4 72.1 1.0 CHA D:HEM501 3.4 71.5 1.0 CHD D:HEM501 3.5 71.2 1.0 CZ D:PHE188 3.5 57.9 1.0 CE2 D:PHE188 3.5 58.0 1.0 CE2 D:TYR60 3.6 72.4 1.0 NE2 D:HIS111 3.8 85.4 1.0 CE1 D:TYR60 4.0 72.4 1.0 CE1 D:PHE188 4.0 58.0 1.0 CD2 D:PHE188 4.1 57.3 1.0 C3B D:HEM501 4.3 72.2 1.0 C2B D:HEM501 4.3 72.3 1.0 C2A D:HEM501 4.3 72.6 1.0 C3C D:HEM501 4.3 71.2 1.0 C3D D:HEM501 4.3 70.2 1.0 C2C D:HEM501 4.3 71.3 1.0 C3A D:HEM501 4.3 72.3 1.0 C2D D:HEM501 4.3 70.5 1.0 CD1 D:PHE188 4.5 57.0 1.0 CG D:PHE188 4.5 56.1 1.0 CD2 D:HIS111 4.5 84.5 1.0 CE1 D:HIS111 4.6 85.2 1.0 CD1 D:LEU115 4.7 72.3 1.0 CD2 D:TYR60 4.8 71.6 1.0

B.J.Mahoney, A.K.Goring, Y.Wang, P.Dasika, A.Zhou, E.Grossbard, D.Cascio, J.A.Loo, R.T.Clubb. Development and Atomic Structure of A New Fluorescence-Based Sensor to Probe Heme Transfer in Bacterial Pathogens J.Inorg.Biochem. 12368 2023.
ISSN: ISSN 0162-0134
DOI: 10.1016/J.JINORGBIO.2023.112368