Iron in PDB 2rbw: Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine

All present enzymatic activity of Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine:
1.11.1.5;

The structure of Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine, PDB code: 2rbw 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 (°)	50.968, 75.044, 106.579, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 16.7

The binding sites of Iron atom in the Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine (pdb code 2rbw). 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 Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine, PDB code: 2rbw:

Iron binding site 1 out of 1 in the Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome C Peroxidase W191G in Complex with 1,2-Dimethyl-1H-Pyridin- 5-Amine within 5.0Å range: probe atom residue distance (Å) B Occ X:Fe400 b:12.6 occ:1.00 FE X:HEM400 0.0 12.6 1.0 NC X:HEM400 2.0 11.3 1.0 NA X:HEM400 2.0 13.3 1.0 ND X:HEM400 2.0 12.6 1.0 NE2 X:HIS175 2.1 12.8 1.0 NB X:HEM400 2.1 12.3 1.0 O X:HOH590 2.1 12.1 0.5 C1C X:HEM400 3.0 10.3 1.0 CE1 X:HIS175 3.0 12.8 1.0 C1D X:HEM400 3.0 11.3 1.0 C4C X:HEM400 3.0 11.7 1.0 CD2 X:HIS175 3.1 12.5 1.0 C4D X:HEM400 3.1 11.6 1.0 C1A X:HEM400 3.1 12.9 1.0 C4A X:HEM400 3.1 13.0 1.0 C4B X:HEM400 3.1 11.7 1.0 C1B X:HEM400 3.1 12.1 1.0 CHD X:HEM400 3.4 12.3 1.0 CHC X:HEM400 3.4 11.2 1.0 CHA X:HEM400 3.4 12.5 1.0 CHB X:HEM400 3.4 12.7 1.0 NE1 X:TRP51 4.0 14.2 1.0 NE X:ARG48 4.0 16.3 0.5 ND1 X:HIS175 4.2 11.8 1.0 CG X:HIS175 4.2 12.5 1.0 O X:HOH9214 4.2 17.1 0.5 C2C X:HEM400 4.3 10.4 1.0 C3C X:HEM400 4.3 10.9 1.0 C2D X:HEM400 4.3 12.1 1.0 C3D X:HEM400 4.3 12.6 1.0 C2A X:HEM400 4.3 14.0 1.0 O X:HOH460 4.3 19.0 1.0 C3A X:HEM400 4.3 13.8 1.0 C3B X:HEM400 4.3 12.3 1.0 C2B X:HEM400 4.3 12.0 1.0 C1 X:2752001 4.5 11.3 0.4 C1 X:2752001 4.5 17.1 0.6 CD1 X:TRP51 4.5 14.2 1.0 NH2 X:ARG48 4.7 16.3 0.5 CD X:ARG48 4.8 15.1 0.5 CZ X:ARG48 4.8 16.5 0.5 CG X:ARG48 4.9 14.6 0.5

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