Iron in PDB 4do1: The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1 was solved by W.Zhou, S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, Z.Rao, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.67 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	107.021, 143.479, 172.768, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.9

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 (pdb code 4do1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.7 occ:1.00 FE A:HEM501 0.0 12.7 1.0 NB A:HEM501 2.0 12.2 1.0 NC A:HEM501 2.1 12.5 1.0 ND A:HEM501 2.1 14.7 1.0 NA A:HEM501 2.1 10.4 1.0 SG A:CYS358 2.4 15.2 1.0 C1C A:HEM501 3.0 15.2 1.0 C4B A:HEM501 3.1 16.4 1.0 C4C A:HEM501 3.1 11.5 1.0 C1B A:HEM501 3.1 15.1 1.0 C4D A:HEM501 3.1 14.2 1.0 C1D A:HEM501 3.1 14.7 1.0 C4A A:HEM501 3.1 15.2 1.0 C1A A:HEM501 3.1 12.5 1.0 CB A:CYS358 3.3 13.2 1.0 CHC A:HEM501 3.4 14.9 1.0 CHA A:HEM501 3.5 12.3 1.0 CHB A:HEM501 3.5 12.3 1.0 CHD A:HEM501 3.5 11.8 1.0 CA A:CYS358 4.0 13.5 1.0 C8 A:ANN502 4.1 14.8 1.0 C2C A:HEM501 4.3 13.8 1.0 C3C A:HEM501 4.3 14.6 1.0 C3B A:HEM501 4.3 13.2 1.0 C2B A:HEM501 4.3 13.5 1.0 C3D A:HEM501 4.3 12.5 1.0 C2D A:HEM501 4.3 11.2 1.0 C2A A:HEM501 4.4 10.9 1.0 C3A A:HEM501 4.4 12.9 1.0 C A:CYS358 4.7 14.4 1.0 N A:GLY360 4.7 12.6 1.0 CB A:ALA248 4.8 18.3 1.0 N A:VAL359 4.9 12.8 1.0

Iron binding site 2 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:13.3 occ:1.00 FE B:HEM501 0.0 13.3 1.0 NB B:HEM501 2.0 13.5 1.0 ND B:HEM501 2.0 14.9 1.0 NA B:HEM501 2.1 12.8 1.0 NC B:HEM501 2.1 12.4 1.0 SG B:CYS358 2.4 16.7 1.0 C1D B:HEM501 3.0 15.5 1.0 C4C B:HEM501 3.0 12.0 1.0 C1B B:HEM501 3.1 13.2 1.0 C4B B:HEM501 3.1 15.5 1.0 C4D B:HEM501 3.1 14.4 1.0 C4A B:HEM501 3.1 13.3 1.0 C1A B:HEM501 3.1 13.6 1.0 C1C B:HEM501 3.2 14.1 1.0 CB B:CYS358 3.3 13.3 1.0 CHD B:HEM501 3.4 12.8 1.0 CHA B:HEM501 3.4 13.9 1.0 CHB B:HEM501 3.4 13.2 1.0 CHC B:HEM501 3.5 13.3 1.0 CA B:CYS358 4.0 15.0 1.0 C8 B:ANN502 4.0 13.9 1.0 C3B B:HEM501 4.3 12.2 1.0 C2B B:HEM501 4.3 11.7 1.0 C3C B:HEM501 4.3 14.2 1.0 C2D B:HEM501 4.3 11.3 1.0 C3D B:HEM501 4.3 12.4 1.0 C2C B:HEM501 4.3 12.8 1.0 C2A B:HEM501 4.4 11.6 1.0 C3A B:HEM501 4.4 11.2 1.0 C B:CYS358 4.7 16.6 1.0 N B:GLY360 4.7 12.1 1.0 N B:VAL359 4.9 15.1 1.0 CB B:ALA248 4.9 18.4 1.0

Iron binding site 3 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:14.4 occ:1.00 FE C:HEM501 0.0 14.4 1.0 ND C:HEM501 2.0 16.5 1.0 NA C:HEM501 2.1 15.5 1.0 NB C:HEM501 2.1 15.5 1.0 NC C:HEM501 2.1 15.5 1.0 SG C:CYS358 2.4 15.8 1.0 C4D C:HEM501 3.0 14.9 1.0 C1D C:HEM501 3.1 18.0 1.0 C4C C:HEM501 3.1 11.4 1.0 C1B C:HEM501 3.1 16.0 1.0 C4A C:HEM501 3.1 14.1 1.0 C1A C:HEM501 3.1 12.7 1.0 C4B C:HEM501 3.1 18.4 1.0 C1C C:HEM501 3.1 15.2 1.0 CB C:CYS358 3.4 14.0 1.0 CHA C:HEM501 3.4 12.3 1.0 CHD C:HEM501 3.4 13.2 1.0 CHB C:HEM501 3.4 14.4 1.0 CHC C:HEM501 3.4 14.3 1.0 CA C:CYS358 3.9 14.3 1.0 C8 C:ANN502 3.9 13.4 1.0 C3C C:HEM501 4.3 14.5 1.0 C2B C:HEM501 4.3 14.6 1.0 C2A C:HEM501 4.3 10.3 1.0 C3D C:HEM501 4.3 13.9 1.0 C3A C:HEM501 4.3 13.2 1.0 C3B C:HEM501 4.3 13.7 1.0 C2C C:HEM501 4.3 15.0 1.0 C2D C:HEM501 4.3 14.9 1.0 C C:CYS358 4.7 15.0 1.0 N C:GLY360 4.7 15.1 1.0 N C:VAL359 4.8 14.4 1.0 CB C:ALA248 4.9 15.7 1.0

Iron binding site 4 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:16.1 occ:1.00 FE D:HEM501 0.0 16.1 1.0 ND D:HEM501 2.1 18.1 1.0 NA D:HEM501 2.1 16.6 1.0 NC D:HEM501 2.1 16.6 1.0 NB D:HEM501 2.1 17.1 1.0 SG D:CYS358 2.3 17.8 1.0 C4B D:HEM501 3.1 17.1 1.0 C4D D:HEM501 3.1 15.6 1.0 C1B D:HEM501 3.1 16.8 1.0 C1A D:HEM501 3.1 16.5 1.0 C1C D:HEM501 3.1 17.0 1.0 C1D D:HEM501 3.1 15.4 1.0 C4C D:HEM501 3.1 17.6 1.0 C4A D:HEM501 3.1 19.8 1.0 CB D:CYS358 3.3 16.1 1.0 CHA D:HEM501 3.4 16.4 1.0 CHB D:HEM501 3.4 17.1 1.0 CHC D:HEM501 3.4 18.6 1.0 CHD D:HEM501 3.5 14.2 1.0 C8 D:ANN502 3.9 16.0 1.0 CA D:CYS358 3.9 16.9 1.0 C3B D:HEM501 4.3 16.4 1.0 C2B D:HEM501 4.3 16.8 1.0 C2C D:HEM501 4.3 16.9 1.0 C3C D:HEM501 4.3 18.8 1.0 C2A D:HEM501 4.3 15.6 1.0 C3A D:HEM501 4.4 17.9 1.0 C3D D:HEM501 4.4 13.4 1.0 C2D D:HEM501 4.4 16.6 1.0 C D:CYS358 4.7 15.8 1.0 N D:GLY360 4.7 17.4 1.0 N D:VAL359 4.8 15.9 1.0 CB D:ALA248 4.9 22.1 1.0

S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, W.Zhou, Z.Rao, L.-L.Wong. The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 and CYP199A4: Structural Changes on Substrate Binding and the Identification of An Anion Binding Site Dalton Trans V. 41 8703 2012.
ISSN: ISSN 1477-9226
PubMed: 22695988
DOI: 10.1039/C2DT30783A