Iron in PDB 2rby: 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G

All present enzymatic activity of 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G:
1.11.1.5;

The structure of 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G, PDB code: 2rby was solved by A.P.Graves, S.E.Boyce, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.114, 75.539, 106.914, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.4

The binding sites of Iron atom in the 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G (pdb code 2rby). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G, PDB code: 2rby:

Iron binding site 1 out of 1 in the 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 1-Methyl-5-Imidazolecarboxaldehyde in Complex with Cytochrome C Peroxidase W191G within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe400 b:9.1 occ:1.00 FE X:HEM400 0.0 9.1 1.0 O X:HOH2161 2.0 14.5 1.0 NA X:HEM400 2.0 8.7 1.0 NC X:HEM400 2.0 7.9 1.0 ND X:HEM400 2.0 9.2 1.0 NB X:HEM400 2.0 9.1 1.0 NE2 X:HIS175 2.1 9.2 1.0 C1C X:HEM400 3.0 7.5 1.0 CE1 X:HIS175 3.0 8.5 1.0 C1A X:HEM400 3.0 9.8 1.0 C4B X:HEM400 3.0 8.7 1.0 C1D X:HEM400 3.1 8.5 1.0 CD2 X:HIS175 3.1 9.4 1.0 C4D X:HEM400 3.1 8.7 1.0 C4C X:HEM400 3.1 8.6 1.0 C4A X:HEM400 3.1 9.8 1.0 C1B X:HEM400 3.1 9.1 1.0 CHC X:HEM400 3.4 8.3 1.0 CHD X:HEM400 3.4 8.7 1.0 CHA X:HEM400 3.4 9.4 1.0 CHB X:HEM400 3.5 9.1 1.0 NE1 X:TRP51 4.0 11.2 1.0 NE X:ARG48 4.0 16.2 1.0 ND1 X:HIS175 4.2 8.8 1.0 CG X:HIS175 4.2 8.7 1.0 O X:HOH2023 4.2 14.2 1.0 C2C X:HEM400 4.3 8.0 1.0 C2A X:HEM400 4.3 11.0 1.0 C3C X:HEM400 4.3 8.3 1.0 C3A X:HEM400 4.3 10.3 1.0 C3B X:HEM400 4.3 8.9 1.0 C3D X:HEM400 4.3 9.7 1.0 C2D X:HEM400 4.3 8.9 1.0 C2B X:HEM400 4.3 9.0 1.0 NH2 X:ARG48 4.5 13.3 1.0 CD1 X:TRP51 4.5 10.2 1.0 CZ X:ARG48 4.8 17.1 1.0 O X:HOH2465 4.8 22.5 0.5 CD X:ARG48 4.9 13.8 1.0 C5 X:2802001 4.9 9.7 0.5 CG X:ARG48 5.0 11.9 1.0

A.P.Graves, D.M.Shivakumar, S.E.Boyce, M.P.Jacobson, D.A.Case, B.K.Shoichet. Rescoring Docking Hit Lists For Model Cavity Sites: Predictions and Experimental Testing. J.Mol.Biol. V. 377 914 2008.
ISSN: ISSN 0022-2836
PubMed: 18280498
DOI: 10.1016/J.JMB.2008.01.049