Iron in PDB 7n4f: Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II)

The structure of Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II), PDB code: 7n4f was solved by T.S.Choi, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.03 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	34.47, 84.65, 39.14, 90, 100.51, 90
R / Rfree (%)	20.8 / 25.4

The structure of Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II) also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Iron atom in the Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II) (pdb code 7n4f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II), PDB code: 7n4f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II) within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:20.6 occ:1.00 FE C:HEC201 0.0 20.6 1.0 NB C:HEC201 2.0 19.4 1.0 NC C:HEC201 2.0 18.2 1.0 ND C:HEC201 2.0 24.8 1.0 NA C:HEC201 2.1 23.1 1.0 NE2 C:HIS102 2.2 18.9 1.0 SD C:MET7 2.4 19.7 1.0 C1C C:HEC201 3.0 22.1 1.0 C4B C:HEC201 3.0 20.4 1.0 CD2 C:HIS102 3.0 21.6 1.0 C1D C:HEC201 3.0 22.1 1.0 C4D C:HEC201 3.0 23.9 1.0 C4C C:HEC201 3.1 22.7 1.0 C1A C:HEC201 3.1 23.6 1.0 C1B C:HEC201 3.1 20.5 1.0 C4A C:HEC201 3.1 22.3 1.0 CE1 C:HIS102 3.3 19.3 1.0 CHC C:HEC201 3.3 19.4 1.0 CHA C:HEC201 3.4 24.1 1.0 CG C:MET7 3.4 19.6 1.0 CHD C:HEC201 3.5 20.5 1.0 CHB C:HEC201 3.5 24.1 1.0 CE C:MET7 3.6 20.6 1.0 CB C:MET7 4.2 16.2 1.0 CG C:HIS102 4.2 21.8 1.0 C2C C:HEC201 4.2 20.2 1.0 C2D C:HEC201 4.2 22.6 1.0 C3D C:HEC201 4.3 23.1 1.0 C3B C:HEC201 4.3 19.0 1.0 C3C C:HEC201 4.3 19.3 1.0 C2B C:HEC201 4.3 21.4 1.0 ND1 C:HIS102 4.3 22.1 1.0 C2A C:HEC201 4.3 24.9 1.0 C3A C:HEC201 4.3 20.9 1.0

Iron binding site 2 out of 2 in the Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ni-Bound Crystal Structure of the Engineered Cyt CB562 Variant, AB2- H100A, Crystallized in the Presence of Ni(II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:24.9 occ:1.00 FE A:HEC201 0.0 24.9 1.0 ND A:HEC201 2.0 25.7 1.0 NA A:HEC201 2.0 28.9 1.0 NB A:HEC201 2.0 24.8 1.0 NC A:HEC201 2.1 21.1 1.0 NE2 A:HIS102 2.2 26.4 1.0 SD A:MET7 2.4 26.7 1.0 C4D A:HEC201 3.0 29.4 1.0 C1A A:HEC201 3.0 35.6 1.0 C1D A:HEC201 3.0 27.8 1.0 C4A A:HEC201 3.1 31.8 1.0 C4B A:HEC201 3.1 22.1 1.0 C1C A:HEC201 3.1 21.4 1.0 C1B A:HEC201 3.1 25.4 1.0 C4C A:HEC201 3.1 21.9 1.0 CD2 A:HIS102 3.1 23.0 1.0 CE1 A:HIS102 3.2 26.4 1.0 CHA A:HEC201 3.4 29.9 1.0 CE A:MET7 3.4 22.8 1.0 CHC A:HEC201 3.4 21.3 1.0 CG A:MET7 3.4 32.0 1.0 CHB A:HEC201 3.4 28.6 1.0 CHD A:HEC201 3.5 22.8 1.0 CB A:MET7 4.2 27.4 1.0 C3D A:HEC201 4.2 28.1 1.0 C2D A:HEC201 4.2 27.8 1.0 C2A A:HEC201 4.2 31.4 1.0 ND1 A:HIS102 4.3 28.1 1.0 C3A A:HEC201 4.3 34.7 1.0 CG A:HIS102 4.3 26.8 1.0 C3B A:HEC201 4.3 21.8 1.0 C2B A:HEC201 4.3 22.1 1.0 C2C A:HEC201 4.3 22.1 1.0 C3C A:HEC201 4.3 19.2 1.0

T.S.Choi, F.A.Tezcan. Overcoming Universal Restrictions on Metal Selectivity By Protein Design. Nature V. 603 522 2022.
ISSN: ESSN 1476-4687
PubMed: 35236987
DOI: 10.1038/S41586-022-04469-8