Iron in PDB 2rbt: N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G

All present enzymatic activity of N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G:
1.11.1.5;

The structure of N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G, PDB code: 2rbt 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 / 1.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.989, 75.752, 107.080, 90.00, 90.00, 90.00
R / Rfree (%)	12.2 / 14.6

The binding sites of Iron atom in the N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G (pdb code 2rbt). 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 N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G, PDB code: 2rbt:

Iron binding site 1 out of 1 in the N-Methylbenzylamine 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 N-Methylbenzylamine in Complex with Cytochrome C Peroxidase W191G within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe400 b:11.4 occ:1.00 FE X:HEM400 0.0 11.4 1.0 O X:HOH4162 1.9 14.2 1.0 ND X:HEM400 2.0 11.4 1.0 NA X:HEM400 2.0 11.7 1.0 NB X:HEM400 2.0 11.2 1.0 NC X:HEM400 2.0 10.9 1.0 NE2 X:HIS175 2.0 11.4 1.0 CE1 X:HIS175 3.0 11.2 1.0 C4B X:HEM400 3.0 11.1 1.0 C1A X:HEM400 3.0 12.0 1.0 CD2 X:HIS175 3.0 11.7 1.0 C1C X:HEM400 3.0 10.8 1.0 C4D X:HEM400 3.0 11.7 1.0 C4A X:HEM400 3.0 11.8 1.0 C1D X:HEM400 3.1 10.5 1.0 C4C X:HEM400 3.1 9.8 1.0 C1B X:HEM400 3.1 11.3 1.0 CHD X:HEM400 3.4 10.4 1.0 CHC X:HEM400 3.4 10.5 1.0 CHA X:HEM400 3.4 11.7 1.0 CHB X:HEM400 3.4 11.3 1.0 NE1 X:TRP51 4.0 13.8 1.0 NE X:ARG48 4.0 15.1 1.0 ND1 X:HIS175 4.1 10.6 1.0 CG X:HIS175 4.2 10.7 1.0 O X:HOH4063 4.2 17.1 1.0 C2A X:HEM400 4.3 12.1 1.0 C3B X:HEM400 4.3 11.0 1.0 C3C X:HEM400 4.3 10.1 1.0 C2B X:HEM400 4.3 11.2 1.0 C3A X:HEM400 4.3 12.4 1.0 C2C X:HEM400 4.3 10.8 1.0 C2D X:HEM400 4.3 11.1 1.0 C3D X:HEM400 4.3 11.6 1.0 NH2 X:ARG48 4.5 15.4 1.0 CD1 X:TRP51 4.5 12.6 1.0 C26 X:2714001 4.7 11.2 0.7 CZ X:ARG48 4.8 15.9 1.0 CG X:ARG48 4.9 13.0 1.0 CD X:ARG48 4.9 14.1 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