Iron in PDB 8qze: Heme-Domain BM3 Variant 21B3_F87V-A328F

The structure of Heme-Domain BM3 Variant 21B3_F87V-A328F, PDB code: 8qze 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)	89.61 / 1.87
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	125.82, 127.2, 64.44, 90, 90, 90
R / Rfree (%)	17 / 20.4

The binding sites of Iron atom in the Heme-Domain BM3 Variant 21B3_F87V-A328F (pdb code 8qze). 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 Variant 21B3_F87V-A328F, PDB code: 8qze:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Heme-Domain BM3 Variant 21B3_F87V-A328F


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 Variant 21B3_F87V-A328F within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:27.0 occ:1.00 FE A:HEM501 0.0 27.0 1.0 ND A:HEM501 1.9 26.9 1.0 NA A:HEM501 2.0 24.0 1.0 NC A:HEM501 2.0 25.0 1.0 N1 A:IMD502 2.0 31.7 1.0 NB A:HEM501 2.1 23.5 1.0 SG A:CYS400 2.4 27.1 1.0 C1D A:HEM501 2.9 26.8 1.0 C4D A:HEM501 3.0 25.3 1.0 C4B A:HEM501 3.0 25.2 1.0 C4A A:HEM501 3.0 24.4 1.0 C1B A:HEM501 3.0 22.4 1.0 C1C A:HEM501 3.0 26.2 1.0 C1A A:HEM501 3.0 26.4 1.0 C4C A:HEM501 3.0 26.6 1.0 C5 A:IMD502 3.1 33.4 1.0 C2 A:IMD502 3.1 33.7 1.0 CHC A:HEM501 3.4 26.1 1.0 CHB A:HEM501 3.4 24.0 1.0 CB A:CYS400 3.4 27.1 1.0 CHD A:HEM501 3.4 29.1 1.0 CHA A:HEM501 3.4 25.1 1.0 CA A:CYS400 4.1 26.4 1.0 N3 A:IMD502 4.2 35.9 1.0 C4 A:IMD502 4.2 35.5 1.0 C2D A:HEM501 4.2 28.6 1.0 C3A A:HEM501 4.2 24.0 1.0 C2C A:HEM501 4.2 25.4 1.0 C3D A:HEM501 4.2 28.5 1.0 C2A A:HEM501 4.2 24.0 1.0 C3C A:HEM501 4.2 26.2 1.0 C2B A:HEM501 4.3 22.7 1.0 C3B A:HEM501 4.3 27.0 1.0 N A:GLY402 4.8 29.1 1.0 C A:CYS400 4.9 31.9 1.0 N A:ILE401 5.0 27.8 1.0

Iron binding site 2 out of 2 in the Heme-Domain BM3 Variant 21B3_F87V-A328F


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 Variant 21B3_F87V-A328F within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:30.0 occ:1.00 FE B:HEM500 0.0 30.0 1.0 ND B:HEM500 1.9 35.7 1.0 N1 B:IMD501 2.0 41.2 1.0 NA B:HEM500 2.0 27.6 1.0 NC B:HEM500 2.1 28.7 1.0 NB B:HEM500 2.1 28.6 1.0 SG B:CYS400 2.3 30.9 1.0 C1D B:HEM500 2.9 31.9 1.0 C2 B:IMD501 2.9 40.5 1.0 C4D B:HEM500 2.9 34.7 1.0 C1A B:HEM500 3.0 29.9 1.0 C4B B:HEM500 3.0 29.6 1.0 C4A B:HEM500 3.0 28.0 1.0 C4C B:HEM500 3.1 31.2 1.0 C1B B:HEM500 3.1 28.1 1.0 C5 B:IMD501 3.1 48.1 1.0 C1C B:HEM500 3.1 30.0 1.0 CB B:CYS400 3.4 32.5 1.0 CHA B:HEM500 3.4 33.0 1.0 CHC B:HEM500 3.4 26.7 1.0 CHD B:HEM500 3.4 32.1 1.0 CHB B:HEM500 3.4 27.9 1.0 CA B:CYS400 4.0 31.8 1.0 N3 B:IMD501 4.1 47.3 1.0 C2D B:HEM500 4.2 34.8 1.0 C4 B:IMD501 4.2 45.7 1.0 C3D B:HEM500 4.2 32.6 1.0 C3A B:HEM500 4.2 28.6 1.0 C2A B:HEM500 4.2 30.1 1.0 C3C B:HEM500 4.3 32.0 1.0 C2C B:HEM500 4.3 32.4 1.0 C2B B:HEM500 4.3 27.6 1.0 C3B B:HEM500 4.3 28.5 1.0 N B:GLY402 4.8 33.7 1.0 C B:CYS400 4.8 28.6 1.0 N B:ILE401 4.8 30.9 1.0 O B:ALA264 5.0 34.2 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