Iron in PDB 6te7: The Structure of CYP121 in Complex with Inhibitor S2

All present enzymatic activity of The Structure of CYP121 in Complex with Inhibitor S2:
1.14.19.70;

The structure of The Structure of CYP121 in Complex with Inhibitor S2, PDB code: 6te7 was solved by S.Adam, J.Koehnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.47 / 1.50
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.487, 77.487, 263.746, 90, 90, 120
R / Rfree (%)	16.5 / 18.4

The structure of The Structure of CYP121 in Complex with Inhibitor S2 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the The Structure of CYP121 in Complex with Inhibitor S2 (pdb code 6te7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Structure of CYP121 in Complex with Inhibitor S2, PDB code: 6te7:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Structure of CYP121 in Complex with Inhibitor S2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Structure of CYP121 in Complex with Inhibitor S2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe904 b:14.2 occ:0.76 FE A:HEM904 0.0 14.2 0.8 FE A:HEM904 0.3 9.9 0.2 ND A:HEM904 1.9 11.6 0.2 NB A:HEM904 2.0 12.2 0.8 NC A:HEM904 2.0 11.6 0.2 NA A:HEM904 2.0 11.4 0.8 ND A:HEM904 2.0 13.1 0.8 NA A:HEM904 2.1 12.6 0.2 NC A:HEM904 2.1 13.2 0.8 NB A:HEM904 2.2 12.7 0.2 SG A:CYS345 2.3 13.8 1.0 O A:HOH1176 2.4 24.1 1.0 C4D A:HEM904 2.9 12.0 0.2 C1D A:HEM904 2.9 11.2 0.2 C4C A:HEM904 3.0 11.3 0.2 C1B A:HEM904 3.0 11.1 0.8 C4B A:HEM904 3.0 10.9 0.8 C4D A:HEM904 3.0 12.2 0.8 C1A A:HEM904 3.0 11.4 0.8 C1A A:HEM904 3.0 12.7 0.2 C4A A:HEM904 3.0 10.9 0.8 C1C A:HEM904 3.1 11.6 0.8 C1C A:HEM904 3.1 11.5 0.2 C1D A:HEM904 3.1 12.5 0.8 C4C A:HEM904 3.1 12.4 0.8 HB2 A:CYS345 3.1 16.6 1.0 C4A A:HEM904 3.1 12.6 0.2 C4B A:HEM904 3.2 12.2 0.2 C1B A:HEM904 3.2 12.8 0.2 CB A:CYS345 3.3 13.8 1.0 CHA A:HEM904 3.3 12.4 0.2 CHD A:HEM904 3.3 11.1 0.2 CHA A:HEM904 3.4 12.1 0.8 CHB A:HEM904 3.4 11.6 0.8 CHC A:HEM904 3.4 12.3 0.8 CHD A:HEM904 3.5 12.7 0.8 CHC A:HEM904 3.5 12.0 0.2 CHB A:HEM904 3.5 12.8 0.2 HA A:CYS345 3.7 15.6 1.0 HD2 A:PRO346 3.9 17.4 1.0 HB3 A:CYS345 4.1 16.6 1.0 CA A:CYS345 4.1 13.0 1.0 C2D A:HEM904 4.1 11.0 0.2 C3D A:HEM904 4.1 11.3 0.2 H A:GLY347 4.2 18.4 1.0 C3B A:HEM904 4.2 13.0 0.8 C2B A:HEM904 4.2 12.3 0.8 C3C A:HEM904 4.2 11.7 0.2 C3A A:HEM904 4.3 11.0 0.8 C2A A:HEM904 4.3 11.7 0.8 C2C A:HEM904 4.3 12.1 0.2 HHA A:HEM904 4.3 14.9 0.2 C3D A:HEM904 4.3 13.6 0.8 C2A A:HEM904 4.3 13.6 0.2 HHD A:HEM904 4.3 13.4 0.2 C2D A:HEM904 4.3 13.7 0.8 HHA A:HEM904 4.3 14.5 0.8 C2C A:HEM904 4.3 12.8 0.8 C3C A:HEM904 4.3 13.3 0.8 C3A A:HEM904 4.3 13.4 0.2 HD1 A:PHE338 4.3 15.3 1.0 C2B A:HEM904 4.4 13.5 0.2 HHB A:HEM904 4.4 13.9 0.8 C3B A:HEM904 4.4 12.6 0.2 HHC A:HEM904 4.4 14.8 0.8 HHD A:HEM904 4.5 15.2 0.8 HHC A:HEM904 4.5 14.4 0.2 HHB A:HEM904 4.5 15.3 0.2 O A:HOH1391 4.5 31.0 1.0 OG A:SER237 4.5 13.0 1.0 HB1 A:ALA233 4.6 14.6 1.0 HB3 A:SER237 4.7 14.9 1.0 HB2 A:SER237 4.7 14.9 1.0 CD A:PRO346 4.8 14.5 1.0 HA3 A:GLY347 4.8 18.0 1.0 HZ A:PHE280 4.9 15.2 1.0 C A:CYS345 4.9 14.4 1.0 CB A:SER237 4.9 12.4 1.0 H141 A:N55901 4.9 74.0 1.0 N A:GLY347 5.0 15.4 1.0 HG A:SER237 5.0 15.6 1.0

Iron binding site 2 out of 2 in the The Structure of CYP121 in Complex with Inhibitor S2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Structure of CYP121 in Complex with Inhibitor S2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe904 b:9.9 occ:0.24 FE A:HEM904 0.0 9.9 0.2 FE A:HEM904 0.3 14.2 0.8 NC A:HEM904 1.8 13.2 0.8 NB A:HEM904 1.9 12.7 0.2 ND A:HEM904 2.0 13.1 0.8 NA A:HEM904 2.0 12.6 0.2 NB A:HEM904 2.0 12.2 0.8 NC A:HEM904 2.1 11.6 0.2 ND A:HEM904 2.2 11.6 0.2 NA A:HEM904 2.3 11.4 0.8 O A:HOH1176 2.3 24.1 1.0 SG A:CYS345 2.5 13.8 1.0 C4C A:HEM904 2.8 12.4 0.8 C1C A:HEM904 2.9 11.6 0.8 C1B A:HEM904 2.9 12.8 0.2 C1D A:HEM904 2.9 12.5 0.8 C4B A:HEM904 3.0 12.2 0.2 C4B A:HEM904 3.0 10.9 0.8 C4A A:HEM904 3.0 12.6 0.2 C1C A:HEM904 3.0 11.5 0.2 C4D A:HEM904 3.1 12.2 0.8 C1A A:HEM904 3.1 12.7 0.2 C4C A:HEM904 3.1 11.3 0.2 C1B A:HEM904 3.1 11.1 0.8 C4D A:HEM904 3.2 12.0 0.2 C1D A:HEM904 3.2 11.2 0.2 CHD A:HEM904 3.2 12.7 0.8 C1A A:HEM904 3.3 11.4 0.8 CHC A:HEM904 3.3 12.3 0.8 C4A A:HEM904 3.3 10.9 0.8 CHB A:HEM904 3.3 12.8 0.2 CHC A:HEM904 3.3 12.0 0.2 HB2 A:CYS345 3.4 16.6 1.0 CHA A:HEM904 3.5 12.4 0.2 CHA A:HEM904 3.5 12.1 0.8 CHD A:HEM904 3.5 11.1 0.2 CB A:CYS345 3.6 13.8 1.0 CHB A:HEM904 3.6 11.6 0.8 HD2 A:PRO346 3.9 17.4 1.0 HA A:CYS345 3.9 15.6 1.0 C3C A:HEM904 4.1 13.3 0.8 C2C A:HEM904 4.1 12.8 0.8 C2B A:HEM904 4.1 13.5 0.2 C3B A:HEM904 4.1 12.6 0.2 H A:GLY347 4.1 18.4 1.0 C2D A:HEM904 4.2 13.7 0.8 C3B A:HEM904 4.2 13.0 0.8 HHD A:HEM904 4.2 15.2 0.8 C3A A:HEM904 4.2 13.4 0.2 HHC A:HEM904 4.2 14.8 0.8 C3D A:HEM904 4.3 13.6 0.8 C2A A:HEM904 4.3 13.6 0.2 HHB A:HEM904 4.3 15.3 0.2 C2C A:HEM904 4.3 12.1 0.2 C2B A:HEM904 4.3 12.3 0.8 HHC A:HEM904 4.3 14.4 0.2 HB3 A:CYS345 4.3 16.6 1.0 C3C A:HEM904 4.3 11.7 0.2 CA A:CYS345 4.3 13.0 1.0 HB1 A:ALA233 4.3 14.6 1.0 OG A:SER237 4.4 13.0 1.0 C3D A:HEM904 4.4 11.3 0.2 C2D A:HEM904 4.4 11.0 0.2 HHA A:HEM904 4.4 14.9 0.2 HHA A:HEM904 4.5 14.5 0.8 HHD A:HEM904 4.5 13.4 0.2 C3A A:HEM904 4.5 11.0 0.8 C2A A:HEM904 4.5 11.7 0.8 HB2 A:SER237 4.5 14.9 1.0 O A:HOH1391 4.5 31.0 1.0 HB3 A:SER237 4.6 14.9 1.0 HD1 A:PHE338 4.6 15.3 1.0 HHB A:HEM904 4.6 13.9 0.8 HA3 A:GLY347 4.7 18.0 1.0 CB A:SER237 4.7 12.4 1.0 HG A:SER237 4.8 15.6 1.0 CD A:PRO346 4.8 14.5 1.0 H141 A:N55901 4.8 74.0 1.0 N A:GLY347 4.9 15.4 1.0 HZ A:PHE280 5.0 15.2 1.0

S.Adam, J.Koehnke. The Structure of CYP121 in Complex with Inhibitor S2 To Be Published.