Iron in PDB 4ymp: Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme

The structure of Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme, PDB code: 4ymp was solved by R.Torres, C.W.Goulding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.21 / 3.15
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	84.850, 84.850, 178.270, 90.00, 90.00, 120.00
R / Rfree (%)	27.6 / 32.6

The binding sites of Iron atom in the Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme (pdb code 4ymp). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme, PDB code: 4ymp:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme


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 the Bacillus Anthracis Hal Neat Domain in Complex with Heme within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:86.6 occ:1.00 FE A:HEM201 0.0 86.6 1.0 NC A:HEM201 2.0 74.9 1.0 NB A:HEM201 2.1 84.6 1.0 NA A:HEM201 2.1 97.8 1.0 ND A:HEM201 2.1 99.5 1.0 OH A:TYR112 2.6 98.8 1.0 C4C A:HEM201 3.0 77.4 1.0 C1C A:HEM201 3.0 79.8 1.0 C1D A:HEM201 3.1 91.5 1.0 C4D A:HEM201 3.1 0.8 1.0 C1A A:HEM201 3.1 0.0 1.0 C4B A:HEM201 3.1 80.7 1.0 C4A A:HEM201 3.1 92.2 1.0 C1B A:HEM201 3.1 79.6 1.0 CHD A:HEM201 3.4 85.1 1.0 CHC A:HEM201 3.4 82.7 1.0 CHA A:HEM201 3.4 0.0 1.0 CHB A:HEM201 3.5 78.5 1.0 CZ A:TYR112 3.5 72.2 1.0 CE2 A:TYR112 3.9 77.0 1.0 C3C A:HEM201 4.2 80.0 1.0 C2C A:HEM201 4.2 77.1 1.0 C2D A:HEM201 4.3 92.2 1.0 C3D A:HEM201 4.3 98.6 1.0 C2A A:HEM201 4.3 98.1 1.0 C3A A:HEM201 4.3 94.9 1.0 C3B A:HEM201 4.3 75.2 1.0 C2B A:HEM201 4.3 75.8 1.0 CE2 A:PHE116 4.4 0.2 1.0 CD2 A:TYR27 4.4 81.4 1.0 CE1 A:TYR112 4.4 74.1 1.0 CHD C:HEM201 4.5 100.0 1.0 CZ A:PHE116 4.6 0.5 1.0 CE2 A:TYR27 4.9 83.5 1.0 CAC C:HEM201 5.0 0.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme


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 the Bacillus Anthracis Hal Neat Domain in Complex with Heme within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:83.3 occ:1.00 FE C:HEM201 0.0 83.3 1.0 NC C:HEM201 2.1 0.2 1.0 NA C:HEM201 2.1 96.1 1.0 NB C:HEM201 2.1 87.8 1.0 ND C:HEM201 2.1 89.7 1.0 C1D C:HEM201 3.0 98.5 1.0 C4D C:HEM201 3.0 98.9 1.0 OH C:TYR112 3.0 0.1 1.0 C4C C:HEM201 3.1 0.1 1.0 C1C C:HEM201 3.1 0.6 1.0 C4B C:HEM201 3.1 94.5 1.0 C1A C:HEM201 3.1 96.6 1.0 C1B C:HEM201 3.1 87.4 1.0 C4A C:HEM201 3.1 95.5 1.0 CHD C:HEM201 3.4 100.0 1.0 CHA C:HEM201 3.4 96.4 1.0 CHC C:HEM201 3.4 0.3 1.0 CHB C:HEM201 3.5 86.5 1.0 CZ C:TYR112 3.6 0.5 1.0 CE2 C:TYR112 3.7 0.6 1.0 CMD A:HEM201 4.0 87.0 1.0 C3D C:HEM201 4.1 0.0 1.0 C2D C:HEM201 4.1 0.2 1.0 C2C C:HEM201 4.3 0.3 1.0 C3C C:HEM201 4.3 0.4 1.0 C3B C:HEM201 4.3 89.5 1.0 C2B C:HEM201 4.3 87.9 1.0 C2A C:HEM201 4.3 95.3 1.0 C3A C:HEM201 4.3 97.9 1.0 C2D A:HEM201 4.3 92.2 1.0 CE2 C:PHE116 4.3 91.2 1.0 CZ C:PHE116 4.4 1.0 1.0 CHD A:HEM201 4.4 85.1 1.0 C1D A:HEM201 4.5 91.5 1.0 CD2 C:TYR27 4.6 91.1 1.0 CE1 C:TYR112 4.7 0.1 1.0 CD2 C:TYR112 4.9 80.2 1.0

R.Torres, C.W.Goulding. Crystal Structure of the Bacillus Anthracis Hal Neat Domain in Complex with Heme To Be Published.