Iron in PDB 8hkd: Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid

All present enzymatic activity of Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid:
1.11.2.4;

The structure of Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid, PDB code: 8hkd was solved by C.He, X.Wang, F.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	13.21 / 2.35
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	126.843, 126.843, 146.543, 90, 90, 120
R / Rfree (%)	19.1 / 22.7

The binding sites of Iron atom in the Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid (pdb code 8hkd). 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-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid, PDB code: 8hkd:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic 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-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:53.1 occ:1.00 FE A:HEM501 0.0 53.1 1.0 NA A:HEM501 2.0 51.9 1.0 NB A:HEM501 2.1 53.4 1.0 NC A:HEM501 2.1 50.2 1.0 ND A:HEM501 2.1 49.8 1.0 SG A:CYS363 2.4 57.9 1.0 C4 A:PAM502 2.8 51.8 1.0 C1C A:HEM501 3.0 49.1 1.0 C1A A:HEM501 3.0 54.4 1.0 C4B A:HEM501 3.0 50.5 1.0 C4D A:HEM501 3.1 52.1 1.0 C1B A:HEM501 3.1 54.8 1.0 C4A A:HEM501 3.1 55.3 1.0 C4C A:HEM501 3.1 47.9 1.0 C1D A:HEM501 3.1 51.4 1.0 CB A:CYS363 3.3 52.7 1.0 CHC A:HEM501 3.4 50.3 1.0 CHA A:HEM501 3.4 52.0 1.0 CHB A:HEM501 3.4 58.1 1.0 CHD A:HEM501 3.5 49.6 1.0 C3 A:PAM502 3.5 62.7 1.0 C5 A:PAM502 3.9 55.9 1.0 CA A:CYS363 4.2 56.0 1.0 C3B A:HEM501 4.3 53.9 1.0 C2C A:HEM501 4.3 47.6 1.0 C2B A:HEM501 4.3 53.5 1.0 C2A A:HEM501 4.3 58.1 1.0 C3A A:HEM501 4.3 55.7 1.0 C6 A:PAM502 4.3 58.4 1.0 C3C A:HEM501 4.3 46.8 1.0 C3D A:HEM501 4.3 49.4 1.0 C2D A:HEM501 4.3 50.9 1.0 NE2 A:GLN352 4.4 50.7 1.0 C2 A:PAM502 4.9 55.5 1.0 CB A:PRO243 4.9 47.1 1.0 CD A:PRO364 4.9 54.8 1.0 C A:CYS363 5.0 56.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450BSBETA-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic 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-L78G/Q85F/F173S/G290I Variant in Complex with Palmitoleic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:27.4 occ:1.00 FE B:HEM501 0.0 27.4 1.0 ND B:HEM501 2.0 23.7 1.0 NB B:HEM501 2.0 24.9 1.0 NA B:HEM501 2.1 22.6 1.0 NC B:HEM501 2.1 22.9 1.0 SG B:CYS363 2.3 25.2 1.0 C1D B:HEM501 3.0 23.0 1.0 C4C B:HEM501 3.0 19.5 1.0 C1B B:HEM501 3.0 23.9 1.0 C4A B:HEM501 3.0 22.5 1.0 C4D B:HEM501 3.1 25.5 1.0 C4B B:HEM501 3.1 28.4 1.0 C1C B:HEM501 3.1 25.3 1.0 C1A B:HEM501 3.1 24.8 1.0 CHD B:HEM501 3.3 20.0 1.0 CB B:CYS363 3.4 24.1 1.0 CHB B:HEM501 3.4 24.0 1.0 C4 B:PAM502 3.4 38.9 1.0 CHA B:HEM501 3.5 24.2 1.0 CHC B:HEM501 3.5 24.6 1.0 C3 B:PAM502 3.6 41.8 1.0 CA B:CYS363 4.1 22.9 1.0 C2D B:HEM501 4.2 24.1 1.0 C2B B:HEM501 4.3 24.1 1.0 C3D B:HEM501 4.3 21.7 1.0 C3C B:HEM501 4.3 22.9 1.0 C3A B:HEM501 4.3 23.1 1.0 C3B B:HEM501 4.3 22.3 1.0 C2C B:HEM501 4.3 26.5 1.0 C2A B:HEM501 4.3 23.9 1.0 NE2 B:GLN352 4.4 22.0 1.0 C5 B:PAM502 4.5 33.3 1.0 CD B:PRO364 4.8 22.3 1.0 N B:GLY365 4.9 23.4 1.0 CB B:PRO243 4.9 23.5 1.0 C B:CYS363 5.0 24.4 1.0

Q.Ma, X.Shan, X.Chu, H.Xu, Z.Chen, F.Li, J.Liao, C.He, W.Bai, X.Wang. Biocatalytic Enantioselective Gamma-C-H Lactonization of Aliphatic Carboxylic Acids Nat Synth 2023.
ISSN: ISSN 2731-0582
DOI: 10.1038/S44160-023-00427-Y