Iron in PDB 2zqx: Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid

The structure of Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid, PDB code: 2zqx was solved by O.Shoji, T.Fujishiro, S.Nagano, T.Hirose, Y.Shiro, Y.Watanabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.57 / 2.37
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	172.230, 172.230, 277.919, 90.00, 90.00, 120.00
R / Rfree (%)	22.9 / 27.8

The binding sites of Iron atom in the Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid (pdb code 2zqx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid, PDB code: 2zqx:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:21.7 occ:1.00 FE A:HEM501 0.0 21.7 1.0 NB A:HEM501 2.0 18.1 1.0 NA A:HEM501 2.0 17.0 1.0 ND A:HEM501 2.0 19.6 1.0 SG A:CYS363 2.2 22.9 1.0 NC A:HEM501 2.5 16.0 1.0 C1B A:HEM501 3.0 16.0 1.0 C4A A:HEM501 3.0 17.7 1.0 C4D A:HEM501 3.0 16.2 1.0 C1A A:HEM501 3.0 18.5 1.0 C4B A:HEM501 3.1 15.4 1.0 CB A:CYS363 3.1 26.1 1.0 C1D A:HEM501 3.2 16.0 1.0 CHB A:HEM501 3.4 16.0 1.0 CHA A:HEM501 3.4 19.1 1.0 C1C A:HEM501 3.4 17.2 1.0 CHC A:HEM501 3.5 14.3 1.0 C4C A:HEM501 3.5 16.8 1.0 CHD A:HEM501 3.7 15.5 1.0 CA A:CYS363 4.1 25.3 1.0 NE2 A:GLN352 4.2 19.1 1.0 C2B A:HEM501 4.2 19.1 1.0 C3A A:HEM501 4.2 19.4 1.0 C2A A:HEM501 4.3 19.4 1.0 C3B A:HEM501 4.3 17.3 1.0 C3D A:HEM501 4.3 17.5 1.0 C2D A:HEM501 4.3 16.1 1.0 C2C A:HEM501 4.6 16.2 1.0 C3C A:HEM501 4.7 17.2 1.0 C A:CYS363 4.9 26.5 1.0 CD A:PRO364 4.9 26.7 1.0 N A:GLY365 5.0 24.2 1.0

Iron binding site 2 out of 3 in the Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:22.7 occ:1.00 FE B:HEM501 0.0 22.7 1.0 ND B:HEM501 2.0 21.5 1.0 NB B:HEM501 2.0 19.6 1.0 NA B:HEM501 2.0 21.0 1.0 SG B:CYS363 2.2 21.1 1.0 NC B:HEM501 2.6 17.4 1.0 C4D B:HEM501 3.0 18.7 1.0 C1B B:HEM501 3.0 19.6 1.0 C4A B:HEM501 3.0 21.1 1.0 C1A B:HEM501 3.0 19.0 1.0 C1D B:HEM501 3.1 20.9 1.0 C4B B:HEM501 3.1 21.6 1.0 CB B:CYS363 3.1 25.8 1.0 CHA B:HEM501 3.4 19.8 1.0 CHB B:HEM501 3.4 20.6 1.0 C1C B:HEM501 3.5 21.7 1.0 C4C B:HEM501 3.5 19.7 1.0 CHC B:HEM501 3.6 19.2 1.0 CHD B:HEM501 3.6 19.3 1.0 CA B:CYS363 3.9 26.5 1.0 C3D B:HEM501 4.2 19.7 1.0 NE2 B:GLN352 4.2 21.9 1.0 C2A B:HEM501 4.2 19.7 1.0 C2D B:HEM501 4.2 20.1 1.0 C3A B:HEM501 4.3 19.9 1.0 C2B B:HEM501 4.3 21.0 1.0 C3B B:HEM501 4.3 21.0 1.0 C2C B:HEM501 4.7 22.0 1.0 C3C B:HEM501 4.7 19.3 1.0 C B:CYS363 4.8 25.7 1.0 CB B:PRO243 5.0 22.7 1.0 N B:CYS363 5.0 28.5 1.0 CD B:PRO364 5.0 24.2 1.0

Iron binding site 3 out of 3 in the Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cytochrome P450BSBETA Cocrystallized with Heptanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:36.5 occ:1.00 FE C:HEM501 0.0 36.5 1.0 NA C:HEM501 1.9 37.1 1.0 ND C:HEM501 2.0 36.3 1.0 NB C:HEM501 2.0 36.5 1.0 SG C:CYS363 2.2 37.3 1.0 NC C:HEM501 2.7 32.9 1.0 C4A C:HEM501 3.0 35.3 1.0 C1A C:HEM501 3.0 36.4 1.0 C4D C:HEM501 3.0 37.6 1.0 C1B C:HEM501 3.0 34.9 1.0 C1D C:HEM501 3.1 36.3 1.0 C4B C:HEM501 3.1 34.4 1.0 CB C:CYS363 3.2 41.0 1.0 CHB C:HEM501 3.3 34.8 1.0 CHA C:HEM501 3.3 37.7 1.0 C1C C:HEM501 3.5 35.2 1.0 C4C C:HEM501 3.6 35.6 1.0 CHC C:HEM501 3.6 34.5 1.0 CHD C:HEM501 3.7 34.9 1.0 CA C:CYS363 4.1 41.3 1.0 C3A C:HEM501 4.2 35.5 1.0 C2A C:HEM501 4.2 37.0 1.0 C3D C:HEM501 4.2 37.2 1.0 C2B C:HEM501 4.3 34.3 1.0 C2D C:HEM501 4.3 35.4 1.0 C3B C:HEM501 4.3 33.9 1.0 NE2 C:GLN352 4.3 39.7 1.0 C2C C:HEM501 4.8 35.4 1.0 C3C C:HEM501 4.8 35.4 1.0 CD C:PRO364 4.9 41.0 1.0 C C:CYS363 4.9 41.2 1.0

O.Shoji, T.Fujishiro, S.Nagano, S.Tanaka, T.Hirose, Y.Shiro, Y.Watanabe. Understanding Substrate Misrecognition of Hydrogen Peroxide Dependent Cytochrome P450 From Bacillus Subtilis. J.Biol.Inorg.Chem. 2010.
ISSN: ESSN 1432-1327
PubMed: 20697922
DOI: 10.1007/S00775-010-0692-4