Iron in PDB 1diq: Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound

All present enzymatic activity of Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound:
1.17.99.1;

The structure of Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound, PDB code: 1diq was solved by L.M.Cunane, Z.W.Chen, N.Shamala, F.S.Mathews, C.S.Cronin, W.S.Mcintire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	139.100, 130.500, 74.400, 90.00, 90.00, 90.00
R / Rfree (%)	13.3 / 18.3

The structure of Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound (pdb code 1diq). 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 P-Cresol Methylhydroxylase with Substrate Bound, PDB code: 1diq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound


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 P-Cresol Methylhydroxylase with Substrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe699 b:30.7 occ:1.00 FE C:HEM699 0.0 30.7 1.0 ND C:HEM699 2.0 30.3 1.0 NC C:HEM699 2.0 36.9 1.0 NA C:HEM699 2.0 38.8 1.0 NB C:HEM699 2.0 34.4 1.0 NE2 C:HIS619 2.1 24.8 1.0 SD C:MET650 2.2 33.0 1.0 CE1 C:HIS619 3.0 28.5 1.0 C1D C:HEM699 3.0 30.0 1.0 C4D C:HEM699 3.0 33.8 1.0 C1A C:HEM699 3.0 41.7 1.0 C1C C:HEM699 3.1 36.5 1.0 C4C C:HEM699 3.1 33.5 1.0 C1B C:HEM699 3.1 37.5 1.0 C4A C:HEM699 3.1 41.4 1.0 C4B C:HEM699 3.1 34.8 1.0 CD2 C:HIS619 3.2 22.8 1.0 CHD C:HEM699 3.4 32.5 1.0 CHA C:HEM699 3.4 32.1 1.0 CHB C:HEM699 3.4 38.7 1.0 CG C:MET650 3.4 33.1 1.0 CHC C:HEM699 3.4 38.3 1.0 CE C:MET650 3.5 20.5 1.0 CG C:HIS619 4.2 29.0 1.0 ND1 C:HIS619 4.2 36.4 1.0 C3D C:HEM699 4.3 36.6 1.0 C2D C:HEM699 4.3 34.5 1.0 C2A C:HEM699 4.3 47.8 1.0 C3A C:HEM699 4.3 44.1 1.0 C3C C:HEM699 4.3 37.6 1.0 C2C C:HEM699 4.3 34.7 1.0 C2B C:HEM699 4.3 38.0 1.0 C3B C:HEM699 4.3 37.1 1.0 CB C:MET650 4.3 35.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P-Cresol Methylhydroxylase with Substrate Bound


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 P-Cresol Methylhydroxylase with Substrate Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe699 b:35.9 occ:1.00 FE D:HEM699 0.0 35.9 1.0 ND D:HEM699 2.0 34.4 1.0 NC D:HEM699 2.0 41.9 1.0 NB D:HEM699 2.0 38.5 1.0 NA D:HEM699 2.0 40.9 1.0 NE2 D:HIS619 2.1 31.9 1.0 SD D:MET650 2.2 30.9 1.0 CE1 D:HIS619 3.0 30.2 1.0 C4D D:HEM699 3.0 38.4 1.0 C1C D:HEM699 3.0 42.7 1.0 C1D D:HEM699 3.0 33.1 1.0 C4C D:HEM699 3.0 39.9 1.0 C1B D:HEM699 3.1 40.7 1.0 C4B D:HEM699 3.1 42.4 1.0 C1A D:HEM699 3.1 42.5 1.0 C4A D:HEM699 3.1 42.6 1.0 CD2 D:HIS619 3.2 35.3 1.0 CHD D:HEM699 3.4 34.4 1.0 CHA D:HEM699 3.4 41.2 1.0 CHC D:HEM699 3.4 44.6 1.0 CHB D:HEM699 3.4 42.4 1.0 CG D:MET650 3.4 35.1 1.0 CE D:MET650 3.5 30.8 1.0 CG D:HIS619 4.2 39.1 1.0 ND1 D:HIS619 4.3 40.2 1.0 C3D D:HEM699 4.3 36.6 1.0 C2D D:HEM699 4.3 34.9 1.0 C3C D:HEM699 4.3 37.9 1.0 C2C D:HEM699 4.3 42.1 1.0 C3B D:HEM699 4.3 41.3 1.0 C2B D:HEM699 4.3 40.6 1.0 C3A D:HEM699 4.3 43.0 1.0 C2A D:HEM699 4.3 46.1 1.0 CB D:MET650 4.3 36.9 1.0

L.M.Cunane, Z.W.Chen, N.Shamala, F.S.Mathews, C.N.Cronin, W.S.Mcintire. Structures of the Flavocytochrome P-Cresol Methylhydroxylase and Its Enzyme-Substrate Complex: Gated Substrate Entry and Proton Relays Support the Proposed Catalytic Mechanism. J.Mol.Biol. V. 295 357 2000.
ISSN: ISSN 0022-2836
PubMed: 10623531
DOI: 10.1006/JMBI.1999.3290