Iron in PDB 4gqs: Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19

All present enzymatic activity of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19:
1.14.13.48; 1.14.13.49; 1.14.13.80;

The structure of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19, PDB code: 4gqs was solved by R.L.Reynald, S.Sansen, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.60 / 2.87
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	159.189, 159.189, 450.027, 90.00, 90.00, 120.00
R / Rfree (%)	25 / 29.6

The binding sites of Iron atom in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19 (pdb code 4gqs). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19, PDB code: 4gqs:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:44.2 occ:1.00 FE A:HEM501 0.0 44.2 1.0 NC A:HEM501 2.0 42.4 1.0 NA A:HEM501 2.1 42.6 1.0 ND A:HEM501 2.1 44.1 1.0 NB A:HEM501 2.1 42.5 1.0 O A:HOH612 2.2 55.3 1.0 SG A:CYS435 2.3 55.0 1.0 C1C A:HEM501 3.0 41.9 1.0 C1D A:HEM501 3.0 44.7 1.0 C4B A:HEM501 3.0 40.6 1.0 C4A A:HEM501 3.0 42.2 1.0 C4C A:HEM501 3.1 44.1 1.0 C4D A:HEM501 3.1 44.4 1.0 C1B A:HEM501 3.1 41.5 1.0 C1A A:HEM501 3.1 44.2 1.0 CHC A:HEM501 3.3 39.1 1.0 CHD A:HEM501 3.3 44.5 1.0 CHB A:HEM501 3.4 41.1 1.0 CHA A:HEM501 3.4 43.6 1.0 CB A:CYS435 3.4 55.2 1.0 O A:ALA297 4.1 49.8 1.0 CA A:CYS435 4.2 55.4 1.0 C2C A:HEM501 4.2 43.0 1.0 C2D A:HEM501 4.2 44.7 1.0 C3C A:HEM501 4.3 43.9 1.0 C3A A:HEM501 4.3 44.1 1.0 C3D A:HEM501 4.3 45.4 1.0 C3B A:HEM501 4.3 39.3 1.0 C2A A:HEM501 4.3 45.1 1.0 C2B A:HEM501 4.3 39.4 1.0 N A:GLY437 4.7 53.6 1.0 N A:VAL436 4.8 53.9 1.0 OAK A:0XV502 4.8 56.0 1.0 C A:CYS435 4.9 54.8 1.0

Iron binding site 2 out of 4 in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:79.4 occ:1.00 FE B:HEM501 0.0 79.4 1.0 NC B:HEM501 2.0 81.2 1.0 NB B:HEM501 2.1 80.5 1.0 NA B:HEM501 2.1 79.9 1.0 ND B:HEM501 2.1 81.4 1.0 SG B:CYS435 2.2 80.0 1.0 C1C B:HEM501 3.0 81.4 1.0 C4B B:HEM501 3.0 79.9 1.0 C1D B:HEM501 3.0 81.9 1.0 C1B B:HEM501 3.0 80.0 1.0 C4A B:HEM501 3.0 79.8 1.0 C4C B:HEM501 3.1 81.6 1.0 C4D B:HEM501 3.1 81.2 1.0 C1A B:HEM501 3.1 80.2 1.0 CHC B:HEM501 3.3 80.2 1.0 CHB B:HEM501 3.3 80.0 1.0 CHD B:HEM501 3.4 82.0 1.0 CHA B:HEM501 3.4 80.5 1.0 CB B:CYS435 3.7 85.5 1.0 O B:ALA297 3.9 82.0 1.0 C2C B:HEM501 4.2 82.1 1.0 C3B B:HEM501 4.2 79.5 1.0 C2D B:HEM501 4.2 81.6 1.0 C3A B:HEM501 4.3 79.4 1.0 C3C B:HEM501 4.3 82.1 1.0 C2B B:HEM501 4.3 79.9 1.0 C2A B:HEM501 4.3 79.7 1.0 C3D B:HEM501 4.3 82.3 1.0 CA B:CYS435 4.4 86.3 1.0 OAK B:0XV502 4.6 85.6 1.0 C B:ALA297 4.8 82.7 1.0 CB B:ALA297 5.0 82.4 1.0

Iron binding site 3 out of 4 in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:61.4 occ:1.00 FE C:HEM501 0.0 61.4 1.0 NB C:HEM501 2.0 59.2 1.0 NA C:HEM501 2.1 58.4 1.0 NC C:HEM501 2.1 61.4 1.0 ND C:HEM501 2.1 58.3 1.0 SG C:CYS435 2.3 59.2 1.0 C4B C:HEM501 3.0 58.2 1.0 C1B C:HEM501 3.0 58.1 1.0 C1C C:HEM501 3.0 61.2 1.0 C4A C:HEM501 3.0 57.8 1.0 C1D C:HEM501 3.1 58.9 1.0 C1A C:HEM501 3.1 59.7 1.0 C4D C:HEM501 3.1 58.8 1.0 C4C C:HEM501 3.1 61.4 1.0 CHB C:HEM501 3.3 57.8 1.0 CHC C:HEM501 3.3 59.3 1.0 CHA C:HEM501 3.4 59.7 1.0 CHD C:HEM501 3.4 60.4 1.0 CB C:CYS435 3.7 63.8 1.0 O C:ALA297 3.8 66.7 1.0 C3B C:HEM501 4.2 57.0 1.0 C2C C:HEM501 4.2 61.3 1.0 C2B C:HEM501 4.2 56.9 1.0 C3A C:HEM501 4.3 58.2 1.0 C2D C:HEM501 4.3 58.6 1.0 C2A C:HEM501 4.3 59.4 1.0 C3C C:HEM501 4.3 60.5 1.0 C3D C:HEM501 4.3 58.9 1.0 CA C:CYS435 4.5 64.8 1.0 OAK C:0XV502 4.6 82.4 1.0 C C:ALA297 4.8 66.6 1.0 CG2 C:THR301 4.9 75.0 1.0

Iron binding site 4 out of 4 in the Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Microsomal Cytochrome P450 (Cyp) 2C19 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:93.0 occ:1.00 FE D:HEM501 0.0 93.0 1.0 NB D:HEM501 2.1 94.5 1.0 NC D:HEM501 2.1 94.8 1.0 NA D:HEM501 2.1 94.9 1.0 ND D:HEM501 2.1 94.8 1.0 SG D:CYS435 2.3 95.2 1.0 C4B D:HEM501 3.0 94.1 1.0 C1C D:HEM501 3.0 94.5 1.0 C1B D:HEM501 3.0 94.8 1.0 C1D D:HEM501 3.0 95.0 1.0 C4A D:HEM501 3.0 95.3 1.0 C4C D:HEM501 3.1 94.7 1.0 C4D D:HEM501 3.1 95.2 1.0 C1A D:HEM501 3.1 95.5 1.0 CHC D:HEM501 3.3 93.9 1.0 CHB D:HEM501 3.3 95.2 1.0 CHD D:HEM501 3.3 94.7 1.0 CHA D:HEM501 3.4 95.1 1.0 CB D:CYS435 3.7 94.5 1.0 O D:ALA297 4.0 91.9 1.0 C2C D:HEM501 4.2 94.6 1.0 C2D D:HEM501 4.2 95.8 1.0 C3B D:HEM501 4.3 93.9 1.0 C2B D:HEM501 4.3 94.7 1.0 C3A D:HEM501 4.3 95.4 1.0 C3C D:HEM501 4.3 94.8 1.0 C2A D:HEM501 4.3 95.8 1.0 C3D D:HEM501 4.3 95.9 1.0 CA D:CYS435 4.5 93.6 1.0 OAK D:0XV502 4.8 97.8 1.0 CG2 D:THR301 4.9 88.2 1.0 CD1 D:PHE428 5.0 92.7 1.0

R.L.Reynald, S.Sansen, C.D.Stout, E.F.Johnson. Structural Characterization of Human Cytochrome P450 2C19: Active Site Differences Between P450S 2C8, 2C9, and 2C19. J.Biol.Chem. V. 287 44581 2012.
ISSN: ISSN 0021-9258
PubMed: 23118231
DOI: 10.1074/JBC.M112.424895