Iron in PDB 4ynr: Doss Gafa Domain Reduced Co Bound Crystal Structure

All present enzymatic activity of Doss Gafa Domain Reduced Co Bound Crystal Structure:
2.7.13.3;

The structure of Doss Gafa Domain Reduced Co Bound Crystal Structure, PDB code: 4ynr was solved by Y.Madrona, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.01 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.505, 79.247, 109.451, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.5

The binding sites of Iron atom in the Doss Gafa Domain Reduced Co Bound Crystal Structure (pdb code 4ynr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Doss Gafa Domain Reduced Co Bound Crystal Structure, PDB code: 4ynr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Doss Gafa Domain Reduced Co Bound Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Doss Gafa Domain Reduced Co Bound Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:24.0 occ:1.00 FE A:HEM301 0.0 24.0 1.0 C A:CMO302 1.9 17.3 1.0 NB A:HEM301 2.1 22.8 1.0 NE2 A:HIS149 2.2 22.3 1.0 NA A:HEM301 2.2 21.3 1.0 NC A:HEM301 2.2 23.3 1.0 ND A:HEM301 2.2 29.1 1.0 CD2 A:HIS149 3.0 19.8 1.0 C4A A:HEM301 3.1 26.9 1.0 O A:CMO302 3.1 27.4 1.0 C4C A:HEM301 3.1 24.3 1.0 C1B A:HEM301 3.1 25.5 1.0 C1D A:HEM301 3.1 26.4 1.0 C4B A:HEM301 3.1 25.5 1.0 C1C A:HEM301 3.1 25.1 1.0 C1A A:HEM301 3.2 30.9 1.0 C4D A:HEM301 3.2 28.3 1.0 CE1 A:HIS149 3.2 24.1 1.0 CHD A:HEM301 3.4 17.9 1.0 CHB A:HEM301 3.4 19.7 1.0 CHC A:HEM301 3.5 21.9 1.0 CHA A:HEM301 3.5 28.4 1.0 CG A:HIS149 4.2 18.3 1.0 ND1 A:HIS149 4.3 23.2 1.0 C3A A:HEM301 4.3 24.6 1.0 C2A A:HEM301 4.3 29.4 1.0 C2B A:HEM301 4.3 25.5 1.0 C3B A:HEM301 4.3 24.1 1.0 C3C A:HEM301 4.3 24.5 1.0 C2C A:HEM301 4.4 22.3 1.0 C2D A:HEM301 4.4 23.4 1.0 C3D A:HEM301 4.4 21.7 1.0 CD1 A:ILE121 4.6 44.3 0.5 CZ A:PHE98 4.9 34.5 1.0

Iron binding site 2 out of 2 in the Doss Gafa Domain Reduced Co Bound Crystal Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Doss Gafa Domain Reduced Co Bound Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:30.9 occ:1.00 FE B:HEM301 0.0 30.9 1.0 C B:CMO302 1.8 18.9 1.0 NE2 B:HIS149 2.1 30.5 1.0 NC B:HEM301 2.2 25.9 1.0 NB B:HEM301 2.2 30.8 1.0 NA B:HEM301 2.2 27.5 1.0 ND B:HEM301 2.2 37.2 1.0 CD2 B:HIS149 3.0 30.3 1.0 O B:CMO302 3.0 35.9 1.0 C4C B:HEM301 3.1 35.2 1.0 C1C B:HEM301 3.1 30.2 1.0 C1D B:HEM301 3.1 40.7 1.0 C1B B:HEM301 3.1 28.9 1.0 C4B B:HEM301 3.1 33.6 1.0 CE1 B:HIS149 3.1 31.6 1.0 C4A B:HEM301 3.2 34.9 1.0 C4D B:HEM301 3.2 40.6 1.0 C1A B:HEM301 3.2 38.5 1.0 CHD B:HEM301 3.4 33.2 1.0 CHC B:HEM301 3.5 31.7 1.0 CHB B:HEM301 3.5 32.0 1.0 CHA B:HEM301 3.5 34.9 1.0 CG B:HIS149 4.2 32.8 1.0 ND1 B:HIS149 4.2 29.6 1.0 C3C B:HEM301 4.3 28.4 1.0 C2C B:HEM301 4.3 30.2 1.0 C3B B:HEM301 4.3 30.9 1.0 C2B B:HEM301 4.3 27.7 1.0 C2D B:HEM301 4.4 34.9 1.0 C3A B:HEM301 4.4 36.8 1.0 C3D B:HEM301 4.4 37.2 1.0 C2A B:HEM301 4.4 42.1 1.0 CD1 B:ILE121 4.5 43.7 0.5 CZ B:PHE98 4.8 31.0 1.0

D.Basudhar, Y.Madrona, P.R.Ortiz De Montellano. Mycobacterium Tuberculosis Doss; Kinetics and Structure of Ligand Binding. To Be Published.