Iron in PDB 5bv5: Structure of CYP119 with T213A and C317H Mutations

The structure of Structure of CYP119 with T213A and C317H Mutations, PDB code: 5bv5 was solved by A.R.Buller, T.Heel, J.A.Mcintosh, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.486, 137.871, 91.779, 90.00, 101.18, 90.00
R / Rfree (%)	23.8 / 27.7

The binding sites of Iron atom in the Structure of CYP119 with T213A and C317H Mutations (pdb code 5bv5). 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 CYP119 with T213A and C317H Mutations, PDB code: 5bv5:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of CYP119 with T213A and C317H Mutations


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of CYP119 with T213A and C317H Mutations within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe602 b:47.0 occ:1.00 FE A:HEM602 0.0 47.0 1.0 NE2 A:HIS317 1.9 74.0 1.0 ND A:HEM602 1.9 49.9 1.0 NA A:HEM602 2.0 47.4 1.0 O A:HOH701 2.0 44.4 1.0 NC A:HEM602 2.1 45.7 1.0 NB A:HEM602 2.1 45.0 1.0 CE1 A:HIS317 2.7 73.2 1.0 C4D A:HEM602 2.9 51.9 1.0 C1D A:HEM602 2.9 49.7 1.0 CD2 A:HIS317 3.0 72.8 1.0 C1A A:HEM602 3.0 49.4 1.0 C4A A:HEM602 3.0 47.6 1.0 C1B A:HEM602 3.1 44.8 1.0 C4B A:HEM602 3.1 44.7 1.0 C4C A:HEM602 3.1 46.7 1.0 C1C A:HEM602 3.1 45.7 1.0 CHA A:HEM602 3.4 50.6 1.0 CHD A:HEM602 3.4 47.7 1.0 CHB A:HEM602 3.4 46.1 1.0 CHC A:HEM602 3.5 45.7 1.0 ND1 A:HIS317 3.9 72.6 1.0 CG A:HIS317 4.0 72.3 1.0 C2D A:HEM602 4.2 53.1 1.0 C3D A:HEM602 4.2 55.0 1.0 C2A A:HEM602 4.2 50.1 1.0 C3A A:HEM602 4.2 48.5 1.0 C2B A:HEM602 4.3 44.1 1.0 C3C A:HEM602 4.3 46.1 1.0 C2C A:HEM602 4.3 45.3 1.0 C3B A:HEM602 4.3 43.4 1.0

Iron binding site 2 out of 4 in the Structure of CYP119 with T213A and C317H Mutations


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of CYP119 with T213A and C317H Mutations within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe602 b:55.5 occ:1.00 FE B:HEM602 0.0 55.5 1.0 N3 B:PIM603 1.9 61.7 1.0 NE2 B:HIS317 1.9 89.5 1.0 ND B:HEM602 1.9 59.8 1.0 NA B:HEM602 2.0 55.7 1.0 NC B:HEM602 2.1 55.6 1.0 NB B:HEM602 2.1 54.8 1.0 C2 B:PIM603 2.8 63.2 1.0 CE1 B:HIS317 2.8 88.8 1.0 C4 B:PIM603 2.9 64.0 1.0 C4D B:HEM602 2.9 60.5 1.0 C1D B:HEM602 2.9 60.0 1.0 CD2 B:HIS317 2.9 88.5 1.0 C1A B:HEM602 3.0 56.6 1.0 C4A B:HEM602 3.1 55.3 1.0 C4C B:HEM602 3.1 56.9 1.0 C4B B:HEM602 3.1 54.6 1.0 C1B B:HEM602 3.1 53.7 1.0 C1C B:HEM602 3.1 56.0 1.0 CHA B:HEM602 3.3 58.5 1.0 CHD B:HEM602 3.4 58.4 1.0 CHB B:HEM602 3.5 54.1 1.0 CHC B:HEM602 3.5 55.6 1.0 N1 B:PIM603 3.9 64.5 1.0 C5 B:PIM603 3.9 65.4 1.0 ND1 B:HIS317 4.0 89.2 1.0 CG B:HIS317 4.0 88.7 1.0 C2D B:HEM602 4.1 63.0 1.0 C3D B:HEM602 4.1 63.3 1.0 C2A B:HEM602 4.2 56.0 1.0 C3A B:HEM602 4.2 55.2 1.0 C3C B:HEM602 4.3 57.0 1.0 C2C B:HEM602 4.3 56.0 1.0 C2B B:HEM602 4.3 53.2 1.0 C3B B:HEM602 4.4 53.9 1.0

Iron binding site 3 out of 4 in the Structure of CYP119 with T213A and C317H Mutations


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of CYP119 with T213A and C317H Mutations within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:52.0 occ:1.00 FE D:HEM500 0.0 52.0 1.0 NE2 D:HIS317 1.9 76.2 1.0 N3 D:PIM501 1.9 49.7 1.0 ND D:HEM500 1.9 54.3 1.0 NA D:HEM500 2.0 53.4 1.0 NB D:HEM500 2.1 50.9 1.0 NC D:HEM500 2.1 51.0 1.0 CE1 D:HIS317 2.8 75.3 1.0 C2 D:PIM501 2.9 48.7 1.0 CD2 D:HIS317 2.9 75.0 1.0 C4D D:HEM500 2.9 55.4 1.0 C4 D:PIM501 2.9 49.6 1.0 C1D D:HEM500 2.9 53.6 1.0 C1A D:HEM500 3.0 54.8 1.0 C4A D:HEM500 3.0 54.0 1.0 C1B D:HEM500 3.1 50.9 1.0 C4B D:HEM500 3.1 50.1 1.0 C4C D:HEM500 3.1 51.5 1.0 C1C D:HEM500 3.1 50.6 1.0 CHA D:HEM500 3.4 55.4 1.0 CHD D:HEM500 3.4 52.3 1.0 CHB D:HEM500 3.4 52.4 1.0 CHC D:HEM500 3.5 50.4 1.0 ND1 D:HIS317 3.9 74.8 1.0 CG D:HIS317 4.0 74.5 1.0 N1 D:PIM501 4.0 49.2 1.0 C5 D:PIM501 4.0 49.1 1.0 C3D D:HEM500 4.2 58.4 1.0 C2D D:HEM500 4.2 55.4 1.0 C2A D:HEM500 4.2 55.5 1.0 C3A D:HEM500 4.2 55.3 1.0 C2B D:HEM500 4.3 49.2 1.0 C3C D:HEM500 4.3 51.1 1.0 C2C D:HEM500 4.3 50.9 1.0 C3B D:HEM500 4.3 48.8 1.0

Iron binding site 4 out of 4 in the Structure of CYP119 with T213A and C317H Mutations


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of CYP119 with T213A and C317H Mutations within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:49.6 occ:1.00 FE C:HEM500 0.0 49.6 1.0 N3 C:PIM501 1.9 51.6 1.0 ND C:HEM500 1.9 50.4 1.0 NE2 C:HIS317 1.9 78.3 1.0 NA C:HEM500 2.0 49.8 1.0 NC C:HEM500 2.1 49.5 1.0 NB C:HEM500 2.1 47.4 1.0 CE1 C:HIS317 2.8 77.9 1.0 C2 C:PIM501 2.8 51.3 1.0 C4 C:PIM501 2.9 51.3 1.0 C4D C:HEM500 2.9 51.7 1.0 C1D C:HEM500 2.9 51.3 1.0 CD2 C:HIS317 2.9 78.0 1.0 C1A C:HEM500 3.0 50.6 1.0 C4C C:HEM500 3.1 50.2 1.0 C4A C:HEM500 3.1 49.2 1.0 C1B C:HEM500 3.1 47.2 1.0 C4B C:HEM500 3.1 47.4 1.0 C1C C:HEM500 3.2 49.4 1.0 CHA C:HEM500 3.3 51.1 1.0 CHD C:HEM500 3.4 50.8 1.0 CHB C:HEM500 3.5 48.0 1.0 CHC C:HEM500 3.5 48.3 1.0 ND1 C:HIS317 3.9 78.2 1.0 C5 C:PIM501 4.0 51.2 1.0 N1 C:PIM501 4.0 51.5 1.0 CG C:HIS317 4.0 77.6 1.0 C3D C:HEM500 4.1 54.2 1.0 C2D C:HEM500 4.1 52.9 1.0 C2A C:HEM500 4.2 50.3 1.0 C3A C:HEM500 4.2 49.5 1.0 C3C C:HEM500 4.3 50.0 1.0 C2B C:HEM500 4.3 46.4 1.0 C2C C:HEM500 4.3 49.4 1.0 C3B C:HEM500 4.4 46.4 1.0

J.A.Mcintosh, T.Heel, A.R.Buller, L.Chio, F.H.Arnold. Structural Adaptability Facilitates Histidine Heme Ligation in A Cytochrome P450. J.Am.Chem.Soc. V. 137 13861 2015.
ISSN: ESSN 1520-5126
PubMed: 26299431
DOI: 10.1021/JACS.5B07107