Iron in PDB 2bz9: Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group

All present enzymatic activity of Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group:
1.14.13.70;

The structure of Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group, PDB code: 2bz9 was solved by L.V.Yermalitskaya, M.R.Waterman, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.97 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.910, 110.340, 99.627, 90.00, 90.67, 90.00
R / Rfree (%)	21.5 / 27.5

The binding sites of Iron atom in the Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group (pdb code 2bz9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group, PDB code: 2bz9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1449 b:16.4 occ:1.00 FE A:HEM1449 0.0 16.4 1.0 ND A:HEM1449 2.0 20.1 1.0 NB A:HEM1449 2.0 15.9 1.0 NC A:HEM1449 2.0 17.0 1.0 NA A:HEM1449 2.0 13.7 1.0 SG A:CYS394 2.5 13.4 1.0 O A:HOH2054 2.6 19.7 1.0 C4D A:HEM1449 3.0 20.8 1.0 C1B A:HEM1449 3.0 12.7 1.0 C1D A:HEM1449 3.1 19.8 1.0 C1C A:HEM1449 3.1 17.0 1.0 C1A A:HEM1449 3.1 15.8 1.0 C4A A:HEM1449 3.1 13.5 1.0 C4B A:HEM1449 3.1 15.7 1.0 C4C A:HEM1449 3.1 17.9 1.0 CHA A:HEM1449 3.4 16.9 1.0 CHB A:HEM1449 3.4 11.3 1.0 CB A:CYS394 3.4 16.6 1.0 CHD A:HEM1449 3.4 18.6 1.0 CHC A:HEM1449 3.4 17.6 1.0 O A:ALA256 4.2 17.9 1.0 CA A:CYS394 4.2 16.9 1.0 C3D A:HEM1449 4.3 21.5 1.0 C2B A:HEM1449 4.3 14.1 1.0 C2D A:HEM1449 4.3 21.0 1.0 C3B A:HEM1449 4.3 17.3 1.0 C3A A:HEM1449 4.3 12.7 1.0 C2A A:HEM1449 4.3 15.5 1.0 C2C A:HEM1449 4.3 14.5 1.0 C3C A:HEM1449 4.3 16.1 1.0 CB A:ALA256 4.8 18.1 1.0 N A:GLY396 4.9 16.2 1.0 C A:ALA256 4.9 17.6 1.0 C A:CYS394 4.9 14.0 1.0 O A:HOH2018 4.9 19.2 1.0

Iron binding site 2 out of 2 in the Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ligand-Free Structure of Sterol 14ALPHA-Demethylase From Mycobacterium Tuberculosis in P2(1) Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1449 b:17.7 occ:1.00 FE B:HEM1449 0.0 17.7 1.0 ND B:HEM1449 2.0 22.0 1.0 NB B:HEM1449 2.0 20.1 1.0 NC B:HEM1449 2.0 19.8 1.0 NA B:HEM1449 2.0 18.5 1.0 O B:HOH2068 2.3 18.7 1.0 SG B:CYS394 2.5 14.7 1.0 C4D B:HEM1449 3.0 22.9 1.0 C1B B:HEM1449 3.0 17.8 1.0 C1D B:HEM1449 3.1 22.6 1.0 C1A B:HEM1449 3.1 20.1 1.0 C1C B:HEM1449 3.1 21.2 1.0 C4A B:HEM1449 3.1 17.8 1.0 C4B B:HEM1449 3.1 18.8 1.0 C4C B:HEM1449 3.1 20.9 1.0 CB B:CYS394 3.3 18.3 1.0 CHA B:HEM1449 3.4 20.5 1.0 CHB B:HEM1449 3.4 15.9 1.0 CHD B:HEM1449 3.4 21.0 1.0 CHC B:HEM1449 3.4 18.9 1.0 O B:ALA256 4.0 20.1 1.0 CA B:CYS394 4.2 18.6 1.0 C2D B:HEM1449 4.3 23.9 1.0 C3D B:HEM1449 4.3 23.6 1.0 C2B B:HEM1449 4.3 17.4 1.0 C2A B:HEM1449 4.3 20.5 1.0 C3A B:HEM1449 4.3 19.0 1.0 C3B B:HEM1449 4.3 17.4 1.0 C2C B:HEM1449 4.3 19.2 1.0 C3C B:HEM1449 4.3 20.6 1.0 CB B:ALA256 4.7 15.6 1.0 N B:GLY396 4.8 15.7 1.0 C B:ALA256 4.8 16.8 1.0 C B:CYS394 4.9 17.9 1.0

L.M.Podust, J.P.Von Kries, A.N.Eddine, Y.Kim, L.V.Yermalitskaya, R.Kuehne, H.Ouellet, T.Warrier, M.Altekoster, J.-S.Lee, J.Rademann, H.Oschkinat, S.H.E.Kaufmann, M.R.Waterman. Small Molecule Scaffolds For CYP51 Inhibitors Identified By High Throughput Screening and Defined By X-Ray Crystallography Antimicrob.Agents Chemother. V. 51 3915 2007.
ISSN: ISSN 0066-4804
PubMed: 17846131
DOI: 10.1128/AAC.00311-07