Iron in PDB 5yqh: The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid

The structure of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid, PDB code: 5yqh was solved by W.Zhou, T.Zhang, R.Qiao, S.Bell, T.Coleman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.53 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.928, 143.242, 171.889, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.7

The structure of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid (pdb code 5yqh). 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 Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid, PDB code: 5yqh:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:31.9 occ:1.00 FE A:HEM501 0.0 31.9 1.0 NA A:HEM501 2.0 29.9 1.0 NB A:HEM501 2.0 24.3 1.0 ND A:HEM501 2.0 33.0 1.0 NC A:HEM501 2.1 32.4 1.0 SG A:CYS358 2.3 30.9 1.0 C1B A:HEM501 3.0 26.8 1.0 C4A A:HEM501 3.0 28.8 1.0 C1D A:HEM501 3.0 29.7 1.0 C1A A:HEM501 3.0 29.3 1.0 C4D A:HEM501 3.1 32.4 1.0 C4C A:HEM501 3.1 29.1 1.0 C4B A:HEM501 3.1 31.7 1.0 C1C A:HEM501 3.1 32.1 1.0 CB A:CYS358 3.3 29.2 1.0 CHB A:HEM501 3.4 28.9 1.0 CHD A:HEM501 3.4 30.0 1.0 CHA A:HEM501 3.4 32.4 1.0 CHC A:HEM501 3.5 33.7 1.0 CA A:CYS358 4.0 30.1 1.0 C3A A:HEM501 4.2 29.1 1.0 C2B A:HEM501 4.3 27.6 1.0 C2A A:HEM501 4.3 27.6 1.0 C2D A:HEM501 4.3 27.4 1.0 C3B A:HEM501 4.3 26.6 1.0 C3D A:HEM501 4.3 27.1 1.0 C3C A:HEM501 4.3 29.8 1.0 C2C A:HEM501 4.3 32.6 1.0 C A:CYS358 4.7 31.9 1.0 O A:ALA248 4.8 33.8 1.0 N A:GLY360 4.8 32.4 1.0 CB A:ALA248 4.9 29.6 1.0 N A:VAL359 4.9 32.0 1.0

Iron binding site 2 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:32.5 occ:1.00 FE B:HEM501 0.0 32.5 1.0 NC B:HEM501 2.0 31.3 1.0 NB B:HEM501 2.0 30.3 1.0 ND B:HEM501 2.0 31.6 1.0 NA B:HEM501 2.1 31.6 1.0 SG B:CYS358 2.3 34.1 1.0 O B:HOH684 2.3 37.4 1.0 C4C B:HEM501 3.0 33.3 1.0 C1C B:HEM501 3.0 34.2 1.0 C4B B:HEM501 3.0 30.9 1.0 C4D B:HEM501 3.0 35.0 1.0 C1D B:HEM501 3.1 35.4 1.0 C1A B:HEM501 3.1 29.9 1.0 C1B B:HEM501 3.1 30.9 1.0 C4A B:HEM501 3.1 26.9 1.0 CB B:CYS358 3.4 32.2 1.0 CHA B:HEM501 3.4 33.5 1.0 CHD B:HEM501 3.4 34.7 1.0 CHC B:HEM501 3.4 30.4 1.0 CHB B:HEM501 3.5 27.9 1.0 CA B:CYS358 4.0 34.0 1.0 C3C B:HEM501 4.2 34.0 1.0 C2C B:HEM501 4.2 34.0 1.0 C3B B:HEM501 4.3 29.5 1.0 C2B B:HEM501 4.3 31.5 1.0 C3D B:HEM501 4.3 32.7 1.0 C2A B:HEM501 4.3 29.9 1.0 C2D B:HEM501 4.3 32.1 1.0 C3A B:HEM501 4.3 31.5 1.0 O B:ALA248 4.6 35.4 1.0 N B:GLY360 4.7 32.6 1.0 N B:VAL359 4.8 34.0 1.0 C B:CYS358 4.8 33.7 1.0 CB B:ALA248 4.8 37.9 1.0 N1 B:8ZX502 4.9 44.7 1.0

Iron binding site 3 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:37.4 occ:1.00 FE C:HEM501 0.0 37.4 1.0 NA C:HEM501 2.0 43.1 1.0 NB C:HEM501 2.0 38.7 1.0 NC C:HEM501 2.1 38.6 1.0 ND C:HEM501 2.1 38.5 1.0 SG C:CYS358 2.2 32.6 1.0 C4A C:HEM501 3.0 38.1 1.0 C1B C:HEM501 3.0 38.8 1.0 C4C C:HEM501 3.1 41.4 1.0 C1A C:HEM501 3.1 40.5 1.0 C1C C:HEM501 3.1 40.6 1.0 C1D C:HEM501 3.1 39.6 1.0 C4B C:HEM501 3.1 40.3 1.0 C4D C:HEM501 3.1 40.7 1.0 C8 C:8ZX502 3.3 47.5 1.0 CB C:CYS358 3.3 39.4 1.0 CHB C:HEM501 3.4 39.4 1.0 CHD C:HEM501 3.4 35.8 1.0 CHA C:HEM501 3.4 37.8 1.0 CHC C:HEM501 3.4 39.8 1.0 CA C:CYS358 4.0 39.1 1.0 C3A C:HEM501 4.2 39.0 1.0 C2C C:HEM501 4.3 40.6 1.0 C3C C:HEM501 4.3 39.4 1.0 C2B C:HEM501 4.3 43.5 1.0 C2A C:HEM501 4.3 35.2 1.0 C3B C:HEM501 4.3 37.6 1.0 C2D C:HEM501 4.3 37.4 1.0 C3D C:HEM501 4.3 38.1 1.0 O C:ALA248 4.3 46.3 1.0 CB C:ALA248 4.6 41.0 1.0 O2 C:8ZX502 4.7 55.0 1.0 C C:CYS358 4.8 35.5 1.0 N C:VAL359 4.9 40.8 1.0 N C:GLY360 4.9 40.2 1.0

Iron binding site 4 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:37.1 occ:1.00 FE D:HEM501 0.0 37.1 1.0 NA D:HEM501 2.0 38.9 1.0 NB D:HEM501 2.1 42.8 1.0 NC D:HEM501 2.1 47.1 1.0 ND D:HEM501 2.1 41.8 1.0 O D:HOH606 2.3 43.7 1.0 SG D:CYS358 2.3 40.7 1.0 C1A D:HEM501 3.0 42.8 1.0 C4C D:HEM501 3.1 43.1 1.0 C4A D:HEM501 3.1 41.1 1.0 CB D:CYS358 3.1 40.0 1.0 C4B D:HEM501 3.1 43.3 1.0 C1B D:HEM501 3.1 41.2 1.0 C1D D:HEM501 3.1 41.0 1.0 C1C D:HEM501 3.1 45.1 1.0 C4D D:HEM501 3.1 41.9 1.0 CHD D:HEM501 3.4 42.5 1.0 CHA D:HEM501 3.4 37.9 1.0 CHB D:HEM501 3.4 43.4 1.0 CHC D:HEM501 3.5 42.4 1.0 CA D:CYS358 3.8 40.4 1.0 C8 D:8ZX502 4.2 47.8 1.0 C3C D:HEM501 4.3 45.7 1.0 C3A D:HEM501 4.3 41.2 1.0 C2A D:HEM501 4.3 39.3 1.0 C2C D:HEM501 4.3 43.6 1.0 C3B D:HEM501 4.3 45.3 1.0 C2B D:HEM501 4.3 45.4 1.0 C2D D:HEM501 4.4 41.9 1.0 C3D D:HEM501 4.4 42.0 1.0 C D:CYS358 4.6 37.6 1.0 O D:ALA248 4.7 48.4 1.0 N D:VAL359 4.7 39.1 1.0 N D:GLY360 4.7 40.4 1.0 CB D:ALA248 4.9 43.8 1.0 O2 D:8ZX502 5.0 53.5 1.0 CD2 D:PHE351 5.0 41.5 1.0

T.Coleman, T.Zhang, R.Qiao, W.Zhou, S.Beii. The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid To Be Published.