Iron in PDB 3oft: Crystal Structure of Cytochrome P450 CYP101C1

The structure of Crystal Structure of Cytochrome P450 CYP101C1, PDB code: 3oft was solved by W.Zhou, M.Ma, S.G.Bell, W.Yang, Y.Hao, N.H.Rees, M.Bartlam, L.-L.Wong, Z.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.986, 150.148, 68.454, 90.00, 99.89, 90.00
R / Rfree (%)	17.4 / 23.2

The binding sites of Iron atom in the Crystal Structure of Cytochrome P450 CYP101C1 (pdb code 3oft). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Cytochrome P450 CYP101C1, PDB code: 3oft:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Cytochrome P450 CYP101C1


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 Cytochrome P450 CYP101C1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe417 b:8.3 occ:1.00 FE A:HEM417 0.0 8.3 1.0 NA A:HEM417 2.0 6.4 1.0 NB A:HEM417 2.0 5.6 1.0 NC A:HEM417 2.1 7.3 1.0 ND A:HEM417 2.1 4.7 1.0 SG A:CYS345 2.3 10.0 1.0 O A:HOH398 2.4 12.5 1.0 C4B A:HEM417 3.0 5.3 1.0 C1D A:HEM417 3.1 6.7 1.0 C1A A:HEM417 3.1 5.6 1.0 C1B A:HEM417 3.1 5.6 1.0 C4C A:HEM417 3.1 7.8 1.0 C4A A:HEM417 3.1 6.2 1.0 C1C A:HEM417 3.1 7.6 1.0 C4D A:HEM417 3.1 5.3 1.0 CB A:CYS345 3.4 8.0 1.0 CHC A:HEM417 3.4 5.4 1.0 CHD A:HEM417 3.4 8.2 1.0 CHB A:HEM417 3.4 6.0 1.0 CHA A:HEM417 3.5 2.5 1.0 O A:GLY234 4.0 12.3 1.0 CA A:CYS345 4.1 7.2 1.0 C3B A:HEM417 4.3 5.2 1.0 C2A A:HEM417 4.3 5.5 1.0 C3C A:HEM417 4.3 12.1 1.0 C2B A:HEM417 4.3 4.7 1.0 C3A A:HEM417 4.3 4.7 1.0 C3D A:HEM417 4.3 4.9 1.0 C2D A:HEM417 4.3 7.6 1.0 C2C A:HEM417 4.3 8.7 1.0 CE A:MET338 4.6 17.8 1.0 O A:HOH451 4.6 14.5 1.0 C A:GLY234 4.8 12.4 1.0 N A:GLY347 4.8 9.0 1.0 C A:CYS345 4.9 8.7 1.0 O2 A:HX2397 4.9 17.4 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Cytochrome P450 CYP101C1


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 Cytochrome P450 CYP101C1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe417 b:7.7 occ:1.00 FE B:HEM417 0.0 7.7 1.0 ND B:HEM417 2.0 6.3 1.0 NB B:HEM417 2.0 7.4 1.0 NC B:HEM417 2.1 5.9 1.0 NA B:HEM417 2.1 4.3 1.0 SG B:CYS345 2.2 10.2 1.0 O B:HOH399 2.3 11.9 1.0 C4C B:HEM417 3.0 9.5 1.0 C4D B:HEM417 3.0 5.5 1.0 C1D B:HEM417 3.1 6.2 1.0 C1B B:HEM417 3.1 7.5 1.0 C4B B:HEM417 3.1 7.1 1.0 C1A B:HEM417 3.1 7.4 1.0 C1C B:HEM417 3.1 7.8 1.0 C4A B:HEM417 3.1 7.8 1.0 CB B:CYS345 3.4 7.7 1.0 CHD B:HEM417 3.4 7.2 1.0 CHA B:HEM417 3.4 6.6 1.0 CHC B:HEM417 3.5 7.2 1.0 CHB B:HEM417 3.5 9.0 1.0 O B:GLY234 4.0 13.1 1.0 CA B:CYS345 4.1 7.9 1.0 C3C B:HEM417 4.2 11.3 1.0 C3B B:HEM417 4.3 7.7 1.0 C2B B:HEM417 4.3 8.2 1.0 C2C B:HEM417 4.3 8.6 1.0 C3D B:HEM417 4.3 6.5 1.0 C2A B:HEM417 4.3 6.8 1.0 C2D B:HEM417 4.3 6.3 1.0 C3A B:HEM417 4.3 5.3 1.0 O B:HOH487 4.5 11.9 1.0 CE B:MET338 4.7 9.9 1.0 C B:GLY234 4.8 13.5 1.0 N B:GLY347 4.9 8.2 1.0 C B:CYS345 4.9 8.9 1.0 O1 B:HX2397 5.0 21.2 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Cytochrome P450 CYP101C1


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 Cytochrome P450 CYP101C1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe417 b:10.8 occ:1.00 FE C:HEM417 0.0 10.8 1.0 NB C:HEM417 2.0 10.8 1.0 ND C:HEM417 2.1 10.1 1.0 NA C:HEM417 2.1 6.7 1.0 NC C:HEM417 2.1 10.7 1.0 SG C:CYS345 2.3 12.9 1.0 O C:HOH398 2.4 20.8 1.0 C4B C:HEM417 3.0 10.8 1.0 C4D C:HEM417 3.0 10.2 1.0 C1A C:HEM417 3.1 10.2 1.0 C1B C:HEM417 3.1 9.3 1.0 C4C C:HEM417 3.1 11.1 1.0 C4A C:HEM417 3.1 9.8 1.0 C1C C:HEM417 3.1 10.8 1.0 C1D C:HEM417 3.1 10.9 1.0 CHA C:HEM417 3.4 9.5 1.0 CB C:CYS345 3.4 9.1 1.0 CHC C:HEM417 3.4 11.6 1.0 CHD C:HEM417 3.4 9.7 1.0 CHB C:HEM417 3.4 6.7 1.0 O C:GLY234 4.0 18.5 1.0 CA C:CYS345 4.1 9.9 1.0 C3B C:HEM417 4.2 10.3 1.0 C2B C:HEM417 4.3 6.8 1.0 C2A C:HEM417 4.3 9.3 1.0 C3D C:HEM417 4.3 8.4 1.0 C3C C:HEM417 4.3 11.3 1.0 C3A C:HEM417 4.3 9.1 1.0 C2C C:HEM417 4.3 10.7 1.0 C2D C:HEM417 4.3 10.9 1.0 O C:HOH441 4.4 15.2 1.0 CE C:MET338 4.7 15.7 1.0 N C:GLY347 4.8 15.3 1.0 C C:GLY234 4.8 19.1 1.0 C C:CYS345 4.9 10.8 1.0 O2 C:HX2397 4.9 23.1 1.0

M.Ma, S.G.Bell, W.Yang, Y.Hao, N.H.Rees, M.Bartlam, W.Zhou, L.L.Wong, Z.Rao. Structural Analysis of CYP101C1 From Novosphingobium Aromaticivorans DSM12444. Chembiochem V. 12 88 2011.
ISSN: ISSN 1439-4227
PubMed: 21154803
DOI: 10.1002/CBIC.201000537