Iron in PDB 4egm: The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid, PDB code: 4egm was solved by W.Zhou, S.G.Bell, W.Yang, R.M.Zhou, A.B.H.Tan, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.57 / 2.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.864, 143.279, 172.513, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.9

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid (pdb code 4egm). 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 X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid, PDB code: 4egm:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:29.8 occ:1.00 FE A:HEM501 0.0 29.8 1.0 NB A:HEM501 2.0 29.5 1.0 NA A:HEM501 2.0 28.2 1.0 NC A:HEM501 2.1 30.4 1.0 ND A:HEM501 2.1 27.6 1.0 SG A:CYS358 2.2 23.6 1.0 C1B A:HEM501 3.0 30.0 1.0 C4B A:HEM501 3.0 27.7 1.0 C4A A:HEM501 3.0 27.7 1.0 C1D A:HEM501 3.0 27.3 1.0 C4D A:HEM501 3.1 26.8 1.0 C1A A:HEM501 3.1 27.2 1.0 C4C A:HEM501 3.1 30.6 1.0 C1C A:HEM501 3.1 30.0 1.0 CHB A:HEM501 3.3 28.4 1.0 CHD A:HEM501 3.4 28.7 1.0 CHA A:HEM501 3.4 27.5 1.0 CHC A:HEM501 3.4 28.2 1.0 CB A:CYS358 3.4 27.1 1.0 C9 A:EGM502 3.5 26.7 1.0 CA A:CYS358 4.2 27.1 1.0 C3B A:HEM501 4.2 27.8 1.0 C2B A:HEM501 4.2 28.9 1.0 C3A A:HEM501 4.3 25.9 1.0 C2D A:HEM501 4.3 27.6 1.0 C3D A:HEM501 4.3 26.7 1.0 C2A A:HEM501 4.3 25.7 1.0 C3C A:HEM501 4.3 31.4 1.0 C2C A:HEM501 4.3 31.8 1.0 CB A:ALA248 4.8 25.6 1.0 N A:GLY360 4.8 32.1 1.0 C8 A:EGM502 4.8 25.0 1.0 O A:ALA248 4.9 25.8 1.0 C A:CYS358 5.0 28.2 1.0

Iron binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:27.1 occ:1.00 FE B:HEM501 0.0 27.1 1.0 NB B:HEM501 2.0 22.5 1.0 ND B:HEM501 2.0 23.2 1.0 NA B:HEM501 2.1 24.2 1.0 NC B:HEM501 2.1 25.2 1.0 SG B:CYS358 2.3 26.1 1.0 C1B B:HEM501 3.0 22.9 1.0 C1D B:HEM501 3.0 23.6 1.0 C4C B:HEM501 3.0 25.2 1.0 C4B B:HEM501 3.0 21.4 1.0 C4D B:HEM501 3.1 22.4 1.0 C4A B:HEM501 3.1 23.1 1.0 C1A B:HEM501 3.1 23.1 1.0 C1C B:HEM501 3.1 22.8 1.0 CHD B:HEM501 3.3 25.4 1.0 CB B:CYS358 3.3 27.3 1.0 CHB B:HEM501 3.4 22.2 1.0 CHA B:HEM501 3.4 24.4 1.0 CHC B:HEM501 3.5 20.5 1.0 C9 B:EGM502 3.6 19.0 1.0 CA B:CYS358 4.0 27.3 1.0 C2B B:HEM501 4.2 22.5 1.0 C3B B:HEM501 4.2 21.3 1.0 C2D B:HEM501 4.2 20.4 1.0 C3C B:HEM501 4.3 24.4 1.0 C3D B:HEM501 4.3 20.8 1.0 C3A B:HEM501 4.3 22.1 1.0 C2A B:HEM501 4.3 22.7 1.0 C2C B:HEM501 4.3 23.6 1.0 CB B:ALA248 4.8 27.1 1.0 C B:CYS358 4.8 27.6 1.0 N B:GLY360 4.8 29.1 1.0 O B:ALA248 5.0 28.7 1.0 N B:VAL359 5.0 27.6 1.0

Iron binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:30.2 occ:1.00 FE C:HEM501 0.0 30.2 1.0 ND C:HEM501 2.0 26.6 1.0 NB C:HEM501 2.0 26.8 1.0 NA C:HEM501 2.1 24.9 1.0 NC C:HEM501 2.1 25.3 1.0 SG C:CYS358 2.3 35.5 1.0 C4B C:HEM501 3.0 26.2 1.0 C4D C:HEM501 3.0 27.7 1.0 C1A C:HEM501 3.0 24.1 1.0 C1D C:HEM501 3.0 26.5 1.0 C1C C:HEM501 3.1 25.5 1.0 C1B C:HEM501 3.1 27.7 1.0 C4C C:HEM501 3.1 24.8 1.0 C4A C:HEM501 3.1 25.1 1.0 CB C:CYS358 3.2 33.6 1.0 CHC C:HEM501 3.3 25.5 1.0 CHA C:HEM501 3.3 26.0 1.0 CHD C:HEM501 3.4 25.4 1.0 CHB C:HEM501 3.5 25.9 1.0 C9 C:EGM502 3.6 23.2 1.0 CA C:CYS358 4.0 33.7 1.0 C3B C:HEM501 4.2 26.4 1.0 C2B C:HEM501 4.2 26.2 1.0 C3D C:HEM501 4.3 29.3 1.0 C2D C:HEM501 4.3 26.7 1.0 C3C C:HEM501 4.3 25.6 1.0 C2A C:HEM501 4.3 22.9 1.0 C2C C:HEM501 4.3 25.2 1.0 C3A C:HEM501 4.3 23.7 1.0 C C:CYS358 4.7 34.0 1.0 CB C:ALA248 4.8 30.6 1.0 N C:GLY360 4.8 33.2 1.0 N C:VAL359 4.9 33.6 1.0 O C:ALA248 4.9 31.7 1.0

Iron binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:33.2 occ:1.00 FE D:HEM501 0.0 33.2 1.0 ND D:HEM501 2.0 30.5 1.0 NA D:HEM501 2.0 30.4 1.0 NB D:HEM501 2.0 32.0 1.0 NC D:HEM501 2.1 32.9 1.0 SG D:CYS358 2.2 31.3 1.0 C1D D:HEM501 3.0 30.6 1.0 C4D D:HEM501 3.0 29.6 1.0 C4A D:HEM501 3.0 30.8 1.0 C1A D:HEM501 3.0 28.8 1.0 C1B D:HEM501 3.0 30.1 1.0 C4B D:HEM501 3.1 31.2 1.0 C4C D:HEM501 3.1 33.2 1.0 C1C D:HEM501 3.2 32.2 1.0 C9 D:EGM502 3.2 21.5 1.0 CB D:CYS358 3.3 31.6 1.0 CHA D:HEM501 3.4 29.1 1.0 CHB D:HEM501 3.4 30.2 1.0 CHD D:HEM501 3.4 31.8 1.0 CHC D:HEM501 3.5 30.7 1.0 CA D:CYS358 3.9 31.5 1.0 C3A D:HEM501 4.2 28.8 1.0 C3D D:HEM501 4.2 29.3 1.0 C2D D:HEM501 4.2 29.5 1.0 C2A D:HEM501 4.2 28.7 1.0 C3B D:HEM501 4.3 29.9 1.0 C2B D:HEM501 4.3 29.4 1.0 C3C D:HEM501 4.4 33.2 1.0 C2C D:HEM501 4.4 32.9 1.0 C D:CYS358 4.7 31.6 1.0 C8 D:EGM502 4.7 20.3 1.0 CB D:ALA248 4.7 31.9 1.0 N D:GLY360 4.8 33.5 1.0 N D:VAL359 4.9 31.9 1.0

S.G.Bell, R.M.Zhou, W.Yang, A.B.H.Tan, A.S.Gentleman, L.-L.Wong, W.Zhou. Investigation of the Substrate Range of CYP199A4: Modification of the Partition Between Hydroxylation and Desaturation Activities By Substrate and Protein Engineering Chemistry V. 18 16677 2012.
ISSN: ISSN 0947-6539
PubMed: 23135838
DOI: 10.1002/CHEM.201202776