Iron in PDB 2wh8: Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines

The structure of Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines, PDB code: 2wh8 was solved by L.M.Podust, H.Ouellet, J.P.Von Kries, P.R.Ortiz De Montellano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.44 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.713, 84.900, 90.158, 96.56, 90.02, 108.43
R / Rfree (%)	19.9 / 25.9

The binding sites of Iron atom in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines (pdb code 2wh8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines, PDB code: 2wh8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe450 b:12.5 occ:1.00 FE A:HEM450 0.0 12.5 1.0 NB A:HEM450 2.0 8.1 1.0 NC A:HEM450 2.0 10.6 1.0 ND A:HEM450 2.1 9.3 1.0 NA A:HEM450 2.1 11.3 1.0 N3 A:II2460 2.2 10.2 1.0 SG A:CYS354 2.3 12.5 1.0 C1B A:HEM450 3.0 12.0 1.0 C4B A:HEM450 3.0 11.2 1.0 C1C A:HEM450 3.1 11.0 1.0 C4C A:HEM450 3.1 10.8 1.0 C15 A:II2460 3.1 14.4 1.0 C1D A:HEM450 3.1 11.3 1.0 C4A A:HEM450 3.1 12.0 1.0 C4D A:HEM450 3.1 12.2 1.0 C1A A:HEM450 3.2 9.9 1.0 CB A:CYS354 3.4 12.3 1.0 CHC A:HEM450 3.4 9.8 1.0 CHB A:HEM450 3.4 11.4 1.0 CHD A:HEM450 3.4 12.6 1.0 CHA A:HEM450 3.5 11.7 1.0 C16 A:II2460 3.8 17.8 1.0 C14 A:II2460 3.9 17.2 1.0 CA A:CYS354 4.1 12.6 1.0 C2B A:HEM450 4.3 9.1 1.0 C3B A:HEM450 4.3 9.8 1.0 C3C A:HEM450 4.3 11.8 1.0 C2C A:HEM450 4.3 9.9 1.0 C2D A:HEM450 4.3 10.7 1.0 C3A A:HEM450 4.3 12.4 1.0 C3D A:HEM450 4.3 10.5 1.0 C2A A:HEM450 4.4 11.7 1.0 O A:GLY243 4.4 14.2 1.0 O A:HOH2128 4.4 20.1 1.0 N A:GLY356 4.6 13.1 1.0 C A:CYS354 4.8 12.4 1.0 N A:LEU355 4.9 13.5 1.0 CA A:GLY356 4.9 12.6 1.0

Iron binding site 2 out of 4 in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe450 b:12.7 occ:1.00 FE B:HEM450 0.0 12.7 1.0 ND B:HEM450 2.0 10.4 1.0 NC B:HEM450 2.0 12.3 1.0 NA B:HEM450 2.0 11.9 1.0 NB B:HEM450 2.0 8.5 1.0 N3 B:II2460 2.1 11.3 1.0 SG B:CYS354 2.3 11.4 1.0 C1C B:HEM450 3.0 10.4 1.0 C1D B:HEM450 3.0 12.2 1.0 C4B B:HEM450 3.0 11.5 1.0 C15 B:II2460 3.1 13.9 1.0 C4D B:HEM450 3.1 12.8 1.0 C4A B:HEM450 3.1 12.4 1.0 C4C B:HEM450 3.1 11.1 1.0 C1A B:HEM450 3.1 10.9 1.0 C1B B:HEM450 3.1 11.9 1.0 CHC B:HEM450 3.4 10.1 1.0 CB B:CYS354 3.4 12.8 1.0 CHD B:HEM450 3.4 13.1 1.0 CHA B:HEM450 3.5 10.8 1.0 CHB B:HEM450 3.5 12.0 1.0 C16 B:II2460 3.8 16.8 1.0 C14 B:II2460 4.0 16.0 1.0 CA B:CYS354 4.1 10.8 1.0 C2C B:HEM450 4.3 11.5 1.0 C3B B:HEM450 4.3 10.6 1.0 C2D B:HEM450 4.3 12.9 1.0 C3D B:HEM450 4.3 11.1 1.0 C2B B:HEM450 4.3 8.5 1.0 C3A B:HEM450 4.3 12.5 1.0 C3C B:HEM450 4.3 12.4 1.0 C2A B:HEM450 4.3 9.0 1.0 O B:HOH2144 4.4 21.8 1.0 O B:GLY243 4.4 14.6 1.0 N B:GLY356 4.6 12.9 1.0 C B:CYS354 4.8 10.4 1.0 CA B:GLY356 4.8 14.1 1.0 N B:LEU355 4.9 12.5 1.0

Iron binding site 3 out of 4 in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe450 b:14.3 occ:1.00 FE C:HEM450 0.0 14.3 1.0 NC C:HEM450 2.0 11.6 1.0 NA C:HEM450 2.1 10.7 1.0 NB C:HEM450 2.1 14.1 1.0 ND C:HEM450 2.1 12.9 1.0 N3 C:II2460 2.2 11.3 1.0 SG C:CYS354 2.3 14.8 1.0 C4C C:HEM450 3.0 15.1 1.0 C15 C:II2460 3.0 17.4 1.0 C1D C:HEM450 3.0 11.6 1.0 C4D C:HEM450 3.1 10.7 1.0 C1A C:HEM450 3.1 13.1 1.0 C4A C:HEM450 3.1 14.2 1.0 C1B C:HEM450 3.1 12.3 1.0 C4B C:HEM450 3.1 13.6 1.0 C1C C:HEM450 3.1 14.3 1.0 CHD C:HEM450 3.4 11.1 1.0 CB C:CYS354 3.4 13.8 1.0 CHA C:HEM450 3.4 12.4 1.0 CHB C:HEM450 3.5 12.7 1.0 CHC C:HEM450 3.5 12.8 1.0 C16 C:II2460 3.8 19.0 1.0 C14 C:II2460 3.9 19.6 1.0 CA C:CYS354 4.1 13.7 1.0 O C:HOH2169 4.3 21.4 1.0 C3C C:HEM450 4.3 10.9 1.0 C2C C:HEM450 4.3 12.4 1.0 C2D C:HEM450 4.3 10.3 1.0 C2A C:HEM450 4.3 14.4 1.0 C3A C:HEM450 4.3 12.2 1.0 C2B C:HEM450 4.3 12.3 1.0 C3B C:HEM450 4.3 12.1 1.0 C3D C:HEM450 4.3 10.3 1.0 O C:GLY243 4.5 14.1 1.0 N C:GLY356 4.6 13.7 1.0 C C:CYS354 4.7 12.8 1.0 N C:LEU355 4.8 12.6 1.0

Iron binding site 4 out of 4 in the Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe450 b:12.5 occ:1.00 FE D:HEM450 0.0 12.5 1.0 NC D:HEM450 2.0 9.4 1.0 NA D:HEM450 2.0 8.3 1.0 NB D:HEM450 2.0 11.6 1.0 ND D:HEM450 2.1 14.4 1.0 N3 D:II2460 2.1 12.4 1.0 SG D:CYS354 2.3 11.6 1.0 C4C D:HEM450 3.0 12.4 1.0 C4B D:HEM450 3.0 11.2 1.0 C1C D:HEM450 3.1 11.3 1.0 C15 D:II2460 3.1 14.8 1.0 C1A D:HEM450 3.1 9.6 1.0 C4D D:HEM450 3.1 9.6 1.0 C4A D:HEM450 3.1 10.9 1.0 C1D D:HEM450 3.1 11.7 1.0 C1B D:HEM450 3.1 11.9 1.0 CB D:CYS354 3.3 11.9 1.0 CHC D:HEM450 3.4 11.3 1.0 CHA D:HEM450 3.4 9.3 1.0 CHD D:HEM450 3.4 10.2 1.0 CHB D:HEM450 3.5 10.3 1.0 C14 D:II2460 3.8 15.5 1.0 C16 D:II2460 4.0 17.6 1.0 CA D:CYS354 4.0 10.9 1.0 C3A D:HEM450 4.3 9.8 1.0 C2C D:HEM450 4.3 11.8 1.0 C3C D:HEM450 4.3 10.1 1.0 C2A D:HEM450 4.3 9.8 1.0 C3B D:HEM450 4.3 10.9 1.0 C2B D:HEM450 4.3 10.5 1.0 C3D D:HEM450 4.3 8.6 1.0 C2D D:HEM450 4.3 13.1 1.0 O D:HOH2144 4.3 20.9 1.0 O D:GLY243 4.5 13.5 1.0 N D:GLY356 4.6 12.7 1.0 C D:CYS354 4.7 9.6 1.0 N D:LEU355 4.8 10.9 1.0

L.M.Podust, H.Ouellet, J.P.Von Kries, P.R.De Montellano. Interaction of Mycobacterium Tuberculosis CYP130 with Heterocyclic Arylamines. J. Biol. Chem. V. 284 25211 2009.
ISSN: ESSN 1083-351X
PubMed: 19605350
DOI: 10.1074/JBC.M109.017632