Iron in PDB 9g9r: Crystal Structure of Pbda Bound to P-Ethylbenzoate

The structure of Crystal Structure of Pbda Bound to P-Ethylbenzoate, PDB code: 9g9r was solved by D.J.Hinchen, M.E.Wolf, L.D.Eltis, J.E.Mcgeehan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.13 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.751, 54.437, 64.018, 99.54, 95.38, 102.64
R / Rfree (%)	19.4 / 24.7

The binding sites of Iron atom in the Crystal Structure of Pbda Bound to P-Ethylbenzoate (pdb code 9g9r). 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 Pbda Bound to P-Ethylbenzoate, PDB code: 9g9r:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Pbda Bound to P-Ethylbenzoate


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 Pbda Bound to P-Ethylbenzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:18.4 occ:1.00 FE A:HEM501 0.0 18.4 1.0 ND A:HEM501 2.0 17.7 1.0 NA A:HEM501 2.0 15.2 1.0 NC A:HEM501 2.1 20.0 1.0 NB A:HEM501 2.1 16.4 1.0 SG A:CYS349 2.4 20.1 1.0 HG A:CYS349 2.8 20.1 0.0 H8 A:EGM502 2.8 24.4 1.0 C1D A:HEM501 2.9 19.5 1.0 C4D A:HEM501 3.0 16.8 1.0 C4B A:HEM501 3.0 17.8 1.0 C4C A:HEM501 3.0 21.0 1.0 C1B A:HEM501 3.0 16.2 1.0 C1A A:HEM501 3.0 16.6 1.0 C4A A:HEM501 3.0 16.7 1.0 C1C A:HEM501 3.1 21.1 1.0 HB2 A:CYS349 3.2 17.4 1.0 CB A:CYS349 3.3 17.4 1.0 CHD A:HEM501 3.3 19.5 1.0 CHA A:HEM501 3.4 16.4 1.0 CHB A:HEM501 3.4 17.0 1.0 CHC A:HEM501 3.4 19.6 1.0 HA A:CYS349 3.5 16.4 1.0 C9 A:EGM502 3.6 25.5 1.0 H6 A:EGM502 3.7 24.4 1.0 H A:GLY351 3.9 19.9 1.0 HB3 A:ALA239 3.9 16.3 1.0 CA A:CYS349 3.9 15.9 1.0 H7 A:EGM502 3.9 24.4 1.0 HB3 A:CYS349 4.2 17.4 1.0 C3C A:HEM501 4.2 21.2 1.0 H A:VAL350 4.2 17.2 1.0 C3B A:HEM501 4.2 18.5 1.0 C2D A:HEM501 4.2 19.3 1.0 C3D A:HEM501 4.2 17.1 1.0 C2C A:HEM501 4.3 20.5 1.0 C2B A:HEM501 4.3 17.3 1.0 C3A A:HEM501 4.3 17.0 1.0 C2A A:HEM501 4.3 16.9 1.0 HG21 A:THR243 4.3 20.5 1.0 HD1 A:TYR342 4.3 16.4 1.0 HHD A:HEM501 4.3 19.8 1.0 HHA A:HEM501 4.4 16.6 1.0 HHB A:HEM501 4.4 16.8 1.0 HHC A:HEM501 4.4 19.5 1.0 H3 A:EGM502 4.5 19.9 1.0 HA3 A:GLY351 4.6 20.5 1.0 C A:CYS349 4.7 15.9 1.0 N A:GLY351 4.7 19.9 1.0 N A:VAL350 4.7 17.5 1.0 O A:ALA239 4.7 21.3 1.0 H5 A:EGM502 4.8 22.9 1.0 C8 A:EGM502 4.8 22.2 1.0 CB A:ALA239 4.8 15.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Pbda Bound to P-Ethylbenzoate


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 Pbda Bound to P-Ethylbenzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:17.2 occ:1.00 FE B:HEM501 0.0 17.2 1.0 ND B:HEM501 1.9 17.5 1.0 NA B:HEM501 2.0 17.1 1.0 NC B:HEM501 2.1 17.5 1.0 NB B:HEM501 2.1 17.6 1.0 SG B:CYS349 2.1 16.1 1.0 HG B:CYS349 2.5 16.2 0.0 C1D B:HEM501 2.9 19.1 1.0 C4D B:HEM501 2.9 18.1 1.0 H8 B:EGM502 3.0 20.7 1.0 C4B B:HEM501 3.0 17.0 1.0 C1A B:HEM501 3.0 17.9 1.0 C4C B:HEM501 3.0 19.4 1.0 C1C B:HEM501 3.1 17.2 1.0 C1B B:HEM501 3.1 16.3 1.0 C4A B:HEM501 3.1 18.8 1.0 HB2 B:CYS349 3.2 17.3 1.0 CB B:CYS349 3.3 17.9 1.0 HA B:CYS349 3.3 17.3 1.0 CHA B:HEM501 3.4 17.6 1.0 CHC B:HEM501 3.4 17.4 1.0 CHD B:HEM501 3.4 19.7 1.0 CHB B:HEM501 3.5 17.0 1.0 C9 B:EGM502 3.8 21.9 1.0 H6 B:EGM502 3.8 20.8 1.0 HB3 B:ALA239 3.8 18.7 1.0 H B:GLY351 3.8 20.6 1.0 CA B:CYS349 3.8 17.0 1.0 HB3 B:CYS349 4.1 17.3 1.0 H7 B:EGM502 4.1 20.7 1.0 C3D B:HEM501 4.2 17.4 1.0 C2D B:HEM501 4.2 17.9 1.0 C3C B:HEM501 4.2 17.3 1.0 H B:VAL350 4.2 17.5 1.0 C2C B:HEM501 4.3 18.2 1.0 C3B B:HEM501 4.3 18.0 1.0 HG21 B:THR243 4.3 19.6 1.0 C2B B:HEM501 4.3 15.9 1.0 C2A B:HEM501 4.3 17.9 1.0 C3A B:HEM501 4.3 17.2 1.0 HHA B:HEM501 4.3 17.7 1.0 HHC B:HEM501 4.4 17.3 1.0 HD1 B:TYR342 4.4 19.4 1.0 HHD B:HEM501 4.4 19.4 1.0 HHB B:HEM501 4.5 17.2 1.0 O B:ALA239 4.6 25.3 1.0 HA3 B:GLY351 4.6 22.4 1.0 H9 B:EGM502 4.6 19.9 1.0 C B:CYS349 4.6 15.9 1.0 N B:GLY351 4.7 19.9 1.0 N B:VAL350 4.7 17.3 1.0 CB B:ALA239 4.7 18.3 1.0 H5 B:EGM502 4.9 19.5 1.0 HB2 B:ALA239 4.9 18.7 1.0 C8 B:EGM502 5.0 18.3 1.0 N B:CYS349 5.0 18.6 1.0

M.E.Wolf, D.J.Hinchen, J.E.Mcgeehan, L.D.Eltis. Characterization of A Cytochrome P450 That Catalyzes the O-Demethylation of Lignin-Derived Benzoates. J.Biol.Chem. 07809 2024.
ISSN: ESSN 1083-351X
PubMed: 39307304
DOI: 10.1016/J.JBC.2024.107809