Iron in PDB 4fb2: Crystal Structure of Substrate-Free P450CIN

The structure of Crystal Structure of Substrate-Free P450CIN, PDB code: 4fb2 was solved by Y.Madrona, S.M.Tripathi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.66 / 1.37
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.383, 83.912, 88.192, 96.81, 96.39, 89.94
R / Rfree (%)	13.6 / 16.7

The structure of Crystal Structure of Substrate-Free P450CIN also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Crystal Structure of Substrate-Free P450CIN (pdb code 4fb2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Substrate-Free P450CIN, PDB code: 4fb2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Substrate-Free P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:9.9 occ:1.00 FE A:HEM501 0.0 9.9 1.0 NC A:HEM501 2.0 11.3 1.0 NA A:HEM501 2.0 10.2 1.0 ND A:HEM501 2.1 10.6 1.0 NB A:HEM501 2.1 9.1 1.0 SG A:CYS347 2.4 10.8 1.0 O A:HOH730 2.4 26.3 1.0 C1C A:HEM501 3.0 10.6 1.0 C4B A:HEM501 3.1 8.6 1.0 C1D A:HEM501 3.1 9.8 1.0 C1B A:HEM501 3.1 9.0 1.0 C4C A:HEM501 3.1 11.1 1.0 C4A A:HEM501 3.1 9.0 1.0 C4D A:HEM501 3.1 8.9 1.0 C1A A:HEM501 3.1 9.1 1.0 HB2 A:CYS347 3.2 11.5 1.0 CB A:CYS347 3.3 9.6 1.0 CHC A:HEM501 3.4 11.1 1.0 CHB A:HEM501 3.4 9.7 1.0 CHA A:HEM501 3.4 9.2 1.0 CHD A:HEM501 3.4 11.6 1.0 HA A:CYS347 3.5 10.7 1.0 H A:GLY349 3.9 12.0 1.0 CA A:CYS347 3.9 8.9 1.0 HB3 A:CYS347 4.2 11.5 1.0 C2C A:HEM501 4.3 12.3 1.0 C3B A:HEM501 4.3 9.4 1.0 C2B A:HEM501 4.3 9.8 1.0 C3C A:HEM501 4.3 11.7 1.0 C3A A:HEM501 4.3 8.3 1.0 H A:LEU348 4.3 11.1 1.0 C3D A:HEM501 4.3 10.1 1.0 C2D A:HEM501 4.3 10.7 1.0 C2A A:HEM501 4.3 8.8 1.0 O A:HOH1103 4.4 38.0 1.0 HHC A:HEM501 4.4 13.4 1.0 O A:GLY238 4.4 23.1 1.0 HHB A:HEM501 4.4 11.6 1.0 HHA A:HEM501 4.4 11.0 1.0 HHD A:HEM501 4.4 14.0 1.0 N A:LEU348 4.6 9.2 1.0 C A:CYS347 4.7 9.3 1.0 N A:GLY349 4.7 10.0 1.0 HD22 A:LEU340 4.7 15.7 1.0 HA3 A:GLY349 4.7 13.0 1.0 O A:HOH1102 4.8 39.1 1.0 HD23 A:LEU340 4.9 15.7 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Substrate-Free P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:13.5 occ:1.00 FE B:HEM501 0.0 13.5 1.0 NB B:HEM501 2.0 13.0 1.0 NC B:HEM501 2.0 14.6 1.0 NA B:HEM501 2.0 13.2 1.0 ND B:HEM501 2.1 13.7 1.0 SG B:CYS347 2.3 13.9 1.0 O B:HOH750 2.5 33.6 1.0 C4B B:HEM501 3.0 13.1 1.0 C1C B:HEM501 3.0 14.7 1.0 C4C B:HEM501 3.0 15.7 1.0 C1B B:HEM501 3.0 12.7 1.0 C1D B:HEM501 3.1 13.5 1.0 C1A B:HEM501 3.1 12.5 1.0 C4D B:HEM501 3.1 12.1 1.0 C4A B:HEM501 3.1 11.8 1.0 HB2 B:CYS347 3.2 14.4 1.0 CB B:CYS347 3.3 12.0 1.0 CHC B:HEM501 3.4 13.9 1.0 CHA B:HEM501 3.4 12.5 1.0 CHB B:HEM501 3.4 12.5 1.0 CHD B:HEM501 3.4 14.9 1.0 HA B:CYS347 3.5 13.6 1.0 H B:GLY349 3.8 15.9 1.0 CA B:CYS347 4.0 11.3 1.0 HB3 B:CYS347 4.2 14.4 1.0 C2C B:HEM501 4.2 15.6 1.0 C3C B:HEM501 4.2 16.6 1.0 C3B B:HEM501 4.2 11.8 1.0 C2B B:HEM501 4.3 12.2 1.0 C2D B:HEM501 4.3 14.2 1.0 C2A B:HEM501 4.3 12.1 1.0 C3D B:HEM501 4.3 15.2 1.0 C3A B:HEM501 4.3 12.1 1.0 H B:LEU348 4.3 14.0 1.0 O B:HOH942 4.4 37.2 1.0 O B:GLY238 4.4 26.8 1.0 HHA B:HEM501 4.4 15.1 1.0 HHC B:HEM501 4.4 16.7 1.0 HD22 B:ASN242 4.4 36.7 1.0 HHD B:HEM501 4.4 17.9 1.0 HHB B:HEM501 4.4 15.0 1.0 HD22 B:LEU340 4.6 21.3 1.0 HA3 B:GLY349 4.7 15.7 1.0 N B:LEU348 4.7 11.7 1.0 C B:CYS347 4.7 10.5 1.0 N B:GLY349 4.7 13.3 1.0 ND2 B:ASN242 4.8 30.6 1.0 HD21 B:ASN242 4.9 36.7 1.0 HD23 B:LEU340 4.9 21.3 1.0 O B:HOH976 4.9 37.6 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Substrate-Free P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:10.5 occ:1.00 FE C:HEM501 0.0 10.5 1.0 ND C:HEM501 2.0 10.8 1.0 NC C:HEM501 2.0 13.1 1.0 NA C:HEM501 2.1 9.6 1.0 NB C:HEM501 2.1 10.6 1.0 SG C:CYS347 2.3 11.8 1.0 O C:HOH670 2.5 26.5 1.0 C1C C:HEM501 3.0 11.1 1.0 C4B C:HEM501 3.0 9.3 1.0 C4D C:HEM501 3.0 10.0 1.0 C1D C:HEM501 3.1 10.8 1.0 C4C C:HEM501 3.1 12.7 1.0 C1A C:HEM501 3.1 9.2 1.0 C1B C:HEM501 3.1 10.5 1.0 C4A C:HEM501 3.1 8.9 1.0 HB2 C:CYS347 3.2 12.4 1.0 CB C:CYS347 3.3 10.3 1.0 CHC C:HEM501 3.4 11.3 1.0 CHA C:HEM501 3.4 10.0 1.0 CHD C:HEM501 3.4 12.5 1.0 CHB C:HEM501 3.4 10.2 1.0 HA C:CYS347 3.5 11.8 1.0 H C:GLY349 3.8 11.9 1.0 CA C:CYS347 3.9 9.9 1.0 HD22 C:ASN242 4.0 27.6 0.4 HB3 C:CYS347 4.1 12.4 1.0 H12 C:EDO505 4.2 32.2 1.0 C2C C:HEM501 4.2 13.3 1.0 H C:LEU348 4.3 10.7 1.0 C3C C:HEM501 4.3 13.2 1.0 C3B C:HEM501 4.3 10.0 1.0 C2D C:HEM501 4.3 11.7 1.0 C2B C:HEM501 4.3 11.1 1.0 C3D C:HEM501 4.3 10.8 1.0 C3A C:HEM501 4.3 8.9 1.0 C2A C:HEM501 4.3 9.2 1.0 O C:GLY238 4.3 23.8 1.0 HHC C:HEM501 4.4 13.6 1.0 HHA C:HEM501 4.4 12.0 1.0 O C:HOH937 4.4 36.4 1.0 HHD C:HEM501 4.4 15.0 1.0 HHB C:HEM501 4.4 12.3 1.0 H22 C:EDO505 4.5 41.2 1.0 ND2 C:ASN242 4.5 23.0 0.4 HD21 C:ASN242 4.6 27.6 0.4 HD22 C:LEU340 4.6 17.1 1.0 N C:LEU348 4.6 8.9 1.0 O1 C:EDO505 4.6 48.9 1.0 HA3 C:GLY349 4.7 13.9 1.0 N C:GLY349 4.7 9.9 1.0 C C:CYS347 4.7 9.0 1.0 HD22 C:ASN242 4.7 23.4 0.6 HO1 C:EDO505 4.7 58.7 1.0 C1 C:EDO505 4.9 26.8 1.0 HD23 C:LEU340 4.9 17.1 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Substrate-Free P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Substrate-Free P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:11.8 occ:1.00 FE D:HEM501 0.0 11.8 1.0 NB D:HEM501 2.0 11.2 1.0 NA D:HEM501 2.0 13.0 1.0 NC D:HEM501 2.0 12.7 1.0 ND D:HEM501 2.1 11.7 1.0 SG D:CYS347 2.4 13.1 1.0 O D:HOH1054 2.6 33.3 1.0 C4B D:HEM501 3.0 10.9 1.0 C1C D:HEM501 3.0 12.4 1.0 C1B D:HEM501 3.1 11.5 1.0 C4C D:HEM501 3.1 12.5 1.0 C4A D:HEM501 3.1 10.3 1.0 C4D D:HEM501 3.1 10.6 1.0 C1D D:HEM501 3.1 12.2 1.0 C1A D:HEM501 3.1 10.4 1.0 HB2 D:CYS347 3.3 13.2 1.0 CB D:CYS347 3.4 11.0 1.0 CHC D:HEM501 3.4 12.2 1.0 CHD D:HEM501 3.4 14.4 1.0 CHA D:HEM501 3.4 11.6 1.0 CHB D:HEM501 3.4 11.7 1.0 HA D:CYS347 3.5 13.4 1.0 H D:GLY349 3.8 14.5 1.0 CA D:CYS347 4.0 11.2 1.0 HB3 D:CYS347 4.2 13.2 1.0 C2C D:HEM501 4.2 14.9 1.0 C3C D:HEM501 4.2 14.6 1.0 C3B D:HEM501 4.3 10.9 1.0 H D:LEU348 4.3 13.3 1.0 C2B D:HEM501 4.3 11.0 1.0 C3A D:HEM501 4.3 10.9 1.0 C2D D:HEM501 4.3 13.8 1.0 C2A D:HEM501 4.3 10.9 1.0 C3D D:HEM501 4.3 13.1 1.0 HHC D:HEM501 4.3 14.6 1.0 O D:HOH942 4.4 43.4 1.0 O D:GLY238 4.4 24.4 1.0 HHA D:HEM501 4.4 13.9 1.0 HHD D:HEM501 4.4 17.3 1.0 HHB D:HEM501 4.4 14.1 1.0 HD22 D:LEU340 4.6 17.7 1.0 N D:LEU348 4.6 11.1 1.0 N D:GLY349 4.7 12.1 1.0 C D:CYS347 4.7 11.4 1.0 HA3 D:GLY349 4.7 15.6 1.0 O D:HOH1048 4.9 26.0 0.6 HD23 D:LEU340 5.0 17.7 1.0

Y.Madrona, S.Tripathi, H.Li, T.L.Poulos. Crystal Structures of Substrate-Free and Nitrosyl Cytochrome P450CIN: Implications For O(2) Activation. Biochemistry V. 51 6623 2012.
ISSN: ISSN 0006-2960
PubMed: 22775403
DOI: 10.1021/BI300666U