Iron in PDB 7wyg: Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid.

The structure of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid., PDB code: 7wyg was solved by F.Li, C.He, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.98 / 2.00
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.646, 125.646, 145.891, 90, 90, 120
R / Rfree (%)	17.4 / 20.8

The structure of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. (pdb code 7wyg). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid., PDB code: 7wyg:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:29.3 occ:1.00 FE A:HEM501 0.0 29.3 1.0 ND A:HEM501 2.0 29.7 1.0 NA A:HEM501 2.0 27.9 1.0 NB A:HEM501 2.1 29.8 1.0 NC A:HEM501 2.1 29.0 1.0 SG A:CYS363 2.4 27.8 1.0 C1A A:HEM501 3.0 28.7 1.0 C4D A:HEM501 3.0 28.5 1.0 C4A A:HEM501 3.1 27.3 1.0 C1B A:HEM501 3.1 31.1 1.0 C1D A:HEM501 3.1 28.4 1.0 C4B A:HEM501 3.1 30.4 1.0 C1C A:HEM501 3.1 26.4 1.0 C4C A:HEM501 3.1 27.4 1.0 CB A:CYS363 3.3 25.5 1.0 CHB A:HEM501 3.4 28.5 1.0 CHA A:HEM501 3.4 30.2 1.0 CHC A:HEM501 3.4 28.4 1.0 CHD A:HEM501 3.5 26.7 1.0 C3 A:PAM502 3.8 44.8 1.0 CA A:CYS363 4.1 26.7 1.0 C2A A:HEM501 4.3 28.4 1.0 C2B A:HEM501 4.3 30.4 1.0 C3D A:HEM501 4.3 27.8 1.0 C2D A:HEM501 4.3 27.2 1.0 C3B A:HEM501 4.3 29.1 1.0 C3A A:HEM501 4.3 28.8 1.0 C2C A:HEM501 4.3 28.8 1.0 NE2 A:GLN352 4.3 26.3 1.0 C3C A:HEM501 4.3 27.8 1.0 C5 A:PAM502 4.4 44.3 1.0 C4 A:PAM502 4.6 45.2 1.0 CD A:PRO364 4.8 27.3 1.0 CB A:PRO243 4.9 30.8 1.0 C2 A:PAM502 4.9 40.0 1.0 N A:GLY365 4.9 30.2 1.0 C A:CYS363 4.9 28.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:33.4 occ:1.00 FE B:HEM501 0.0 33.4 1.0 NA B:HEM501 2.0 35.6 1.0 NC B:HEM501 2.0 31.4 1.0 NB B:HEM501 2.1 37.0 1.0 ND B:HEM501 2.1 33.7 1.0 SG B:CYS363 2.4 34.8 1.0 C1C B:HEM501 3.0 33.9 1.0 C1A B:HEM501 3.0 36.4 1.0 C4B B:HEM501 3.1 31.2 1.0 C4D B:HEM501 3.1 33.3 1.0 C4C B:HEM501 3.1 32.7 1.0 C4A B:HEM501 3.1 33.5 1.0 C1B B:HEM501 3.1 34.3 1.0 C1D B:HEM501 3.1 33.0 1.0 CB B:CYS363 3.3 33.0 1.0 CHC B:HEM501 3.4 33.3 1.0 CHA B:HEM501 3.4 33.5 1.0 CHB B:HEM501 3.5 35.4 1.0 CHD B:HEM501 3.5 34.4 1.0 O B:HOH617 3.8 44.9 1.0 C3 B:PAM502 4.0 48.6 1.0 CA B:CYS363 4.1 32.6 1.0 C2C B:HEM501 4.2 32.1 1.0 C3C B:HEM501 4.3 33.6 1.0 C2A B:HEM501 4.3 35.2 1.0 NE2 B:GLN352 4.3 36.0 1.0 C3A B:HEM501 4.3 34.5 1.0 C3B B:HEM501 4.3 31.0 1.0 C2B B:HEM501 4.3 35.6 1.0 C3D B:HEM501 4.3 33.4 1.0 C2D B:HEM501 4.3 33.7 1.0 C5 B:PAM502 4.7 46.8 1.0 CD B:PRO364 4.8 31.4 1.0 CB B:PRO243 4.9 34.4 1.0 N B:GLY365 4.9 34.1 1.0 C B:CYS363 4.9 32.8 1.0 C4 B:PAM502 4.9 48.7 1.0 C2 B:PAM502 5.0 45.9 1.0

K.Zhang, A.Yu, X.Chu, F.Li, J.Liu, L.Liu, W.J.Bai, C.He, X.Wang. Biocatalytic Enantioselective Beta-Hydroxylation of Unactivated C-H Bonds in Aliphatic Carboxylic Acids. Angew.Chem.Int.Ed.Engl. V. 61 04290 2022.
ISSN: ESSN 1521-3773
PubMed: 35536725
DOI: 10.1002/ANIE.202204290