Iron in PDB 8qzf: Heme-Domain BM3 Mutant T268E

The structure of Heme-Domain BM3 Mutant T268E, PDB code: 8qzf was solved by D.J.Opperman, A.C.Ebrecht, J.C.Aschenbrenner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.31 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.4, 146.79, 64.31, 90, 100.04, 90
R / Rfree (%)	16 / 19.6

The binding sites of Iron atom in the Heme-Domain BM3 Mutant T268E (pdb code 8qzf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Heme-Domain BM3 Mutant T268E, PDB code: 8qzf:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Heme-Domain BM3 Mutant T268E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Heme-Domain BM3 Mutant T268E within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:18.9 occ:1.00 FE A:HEM500 0.0 18.9 1.0 ND A:HEM500 1.9 18.1 1.0 NA A:HEM500 2.0 16.5 1.0 NC A:HEM500 2.1 17.0 1.0 NB A:HEM500 2.1 17.1 1.0 N3 A:IMD501 2.1 29.1 1.0 SG A:CYS400 2.3 20.0 1.0 C1D A:HEM500 3.0 18.0 1.0 C4D A:HEM500 3.0 18.5 1.0 C4C A:HEM500 3.0 16.9 1.0 C4A A:HEM500 3.0 19.4 1.0 C1B A:HEM500 3.0 19.4 1.0 C4 A:IMD501 3.0 32.4 1.0 C4B A:HEM500 3.0 16.6 1.0 C1C A:HEM500 3.1 16.6 1.0 C2 A:IMD501 3.1 37.4 1.0 C1A A:HEM500 3.1 18.7 1.0 CB A:CYS400 3.4 16.8 1.0 CHD A:HEM500 3.4 18.3 1.0 CHB A:HEM500 3.4 19.0 1.0 CHC A:HEM500 3.4 18.3 1.0 CHA A:HEM500 3.5 17.7 1.0 CA A:CYS400 4.1 17.2 1.0 C3C A:HEM500 4.2 18.3 1.0 C5 A:IMD501 4.2 36.4 1.0 N1 A:IMD501 4.2 37.9 1.0 C3A A:HEM500 4.2 19.3 1.0 C3D A:HEM500 4.2 18.8 1.0 C2D A:HEM500 4.2 17.6 1.0 C2C A:HEM500 4.3 17.9 1.0 C2A A:HEM500 4.3 17.7 1.0 C3B A:HEM500 4.3 17.8 1.0 C2B A:HEM500 4.3 18.9 1.0 N A:GLY402 4.8 21.6 1.0 CB A:ALA264 4.8 24.8 1.0 C A:CYS400 4.9 18.8 1.0 N A:ILE401 5.0 19.7 1.0

Iron binding site 2 out of 2 in the Heme-Domain BM3 Mutant T268E


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Heme-Domain BM3 Mutant T268E within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:19.5 occ:1.00 FE B:HEM500 0.0 19.5 1.0 ND B:HEM500 1.9 19.0 1.0 NA B:HEM500 2.0 19.0 1.0 NB B:HEM500 2.0 18.8 1.0 NC B:HEM500 2.0 19.3 1.0 N1 B:IMD501 2.1 26.4 1.0 SG B:CYS400 2.3 19.7 1.0 C1D B:HEM500 2.9 18.8 1.0 C4D B:HEM500 3.0 17.3 1.0 C4B B:HEM500 3.0 17.8 1.0 C1B B:HEM500 3.0 19.6 1.0 C4A B:HEM500 3.0 19.0 1.0 C4C B:HEM500 3.0 17.9 1.0 C1C B:HEM500 3.0 17.8 1.0 C1A B:HEM500 3.0 18.4 1.0 C5 B:IMD501 3.1 30.0 1.0 C2 B:IMD501 3.1 33.8 1.0 CB B:CYS400 3.3 18.1 1.0 CHD B:HEM500 3.4 18.2 1.0 CHB B:HEM500 3.4 19.5 1.0 CHC B:HEM500 3.4 18.8 1.0 CHA B:HEM500 3.4 17.1 1.0 CA B:CYS400 4.0 18.3 1.0 C2D B:HEM500 4.2 19.5 1.0 C2A B:HEM500 4.2 18.1 1.0 N3 B:IMD501 4.2 32.9 1.0 C2C B:HEM500 4.2 18.3 1.0 C3B B:HEM500 4.2 18.1 1.0 C3D B:HEM500 4.2 18.5 1.0 C3A B:HEM500 4.2 19.1 1.0 C4 B:IMD501 4.2 36.5 1.0 C3C B:HEM500 4.3 18.2 1.0 C2B B:HEM500 4.3 20.6 1.0 N B:GLY402 4.8 19.8 1.0 C B:CYS400 4.8 20.9 1.0 CB B:ALA264 4.8 26.9 1.0 N B:ILE401 5.0 21.3 1.0

J.C.Aschenbrenner, A.C.Ebrecht, M.S.Smit, D.J.Opperman. Revisiting Strategies and Their Combinatorial Effect For Introducing Peroxygenase Activity in CYP102A1 (P450BM3) Mol Catal V. 557 13953 2024.
ISSN: ESSN 2468-8231
DOI: 10.1016/J.MCAT.2024.113953