Iron in PDB 4mxk: X-Ray Structure of Fe(II)-ZNPIXFEBMB1

The structure of X-Ray Structure of Fe(II)-ZNPIXFEBMB1, PDB code: 4mxk was solved by S.Chakraborty, Y.Lu, I.Petrik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.34 / 1.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.750, 47.593, 76.008, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 22

The structure of X-Ray Structure of Fe(II)-ZNPIXFEBMB1 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Iron atom in the X-Ray Structure of Fe(II)-ZNPIXFEBMB1 (pdb code 4mxk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the X-Ray Structure of Fe(II)-ZNPIXFEBMB1, PDB code: 4mxk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the X-Ray Structure of Fe(II)-ZNPIXFEBMB1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Fe(II)-ZNPIXFEBMB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:8.4 occ:0.76 O A:HOH301 2.0 13.9 1.0 NE2 A:HIS29 2.1 12.3 1.0 OE1 A:GLU68 2.1 11.0 1.0 NE2 A:HIS64 2.2 12.6 1.0 NE2 A:HIS43 2.3 16.0 1.0 CD A:GLU68 3.0 12.1 1.0 CE1 A:HIS29 3.0 13.7 1.0 CD2 A:HIS64 3.1 11.3 1.0 CD2 A:HIS29 3.1 11.2 1.0 CD2 A:HIS43 3.2 15.9 1.0 OE2 A:GLU68 3.2 16.7 1.0 CE1 A:HIS64 3.2 10.9 1.0 CE1 A:HIS43 3.4 15.2 1.0 C4C A:ZNH201 4.2 9.6 1.0 ND1 A:HIS29 4.2 13.1 1.0 CG A:HIS29 4.3 10.7 1.0 CG A:HIS64 4.3 10.3 1.0 ND1 A:HIS64 4.3 12.1 1.0 CG A:HIS43 4.4 13.6 1.0 CG A:GLU68 4.4 11.4 1.0 NC A:ZNH201 4.4 9.8 1.0 ND1 A:HIS43 4.4 15.5 1.0 CHD A:ZNH201 4.4 10.1 1.0 C1D A:ZNH201 4.5 11.4 1.0 C1C A:ZNH201 4.6 8.6 1.0 C3C A:ZNH201 4.7 9.8 1.0 ND A:ZNH201 4.7 10.6 1.0 ZN A:ZNH201 4.7 8.5 0.9 CB A:GLU68 4.7 9.2 1.0 C2C A:ZNH201 5.0 8.9 1.0

Iron binding site 2 out of 2 in the X-Ray Structure of Fe(II)-ZNPIXFEBMB1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of Fe(II)-ZNPIXFEBMB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe203 b:10.3 occ:0.60 O A:HOH378 2.1 28.0 1.0 OE1 A:GLU38 2.1 19.3 0.8 OE1 A:GLU41 2.2 19.4 0.8 OE2 A:GLU38 2.4 16.6 0.8 CD A:GLU38 2.6 17.4 0.8 CD A:GLU41 3.0 22.6 0.8 OE2 A:GLU41 3.2 25.5 0.8 CG A:GLU38 4.2 17.0 1.0 CG A:GLU41 4.5 23.8 1.0 O A:HOH377 4.5 29.9 1.0 O A:HOH405 4.7 26.0 1.0 CB A:GLU41 4.9 21.0 1.0 CB A:GLU38 5.0 16.3 1.0

S.Chakraborty, J.Reed, M.Ross, M.J.Nilges, I.D.Petrik, S.Ghosh, S.Hammes-Schiffer, J.T.Sage, Y.Zhang, C.E.Schulz, Y.Lu. Spectroscopic and Computational Study of A Nonheme Iron Nitrosyl Center in A Biosynthetic Model of Nitric Oxide Reductase. Angew.Chem.Int.Ed.Engl. V. 53 2417 2014.
ISSN: ISSN 1433-7851
PubMed: 24481708
DOI: 10.1002/ANIE.201308431