Iron in PDB 2awy: Met-Dcrh-Hr

The structure of Met-Dcrh-Hr, PDB code: 2awy was solved by C.E.Isaza, R.Silaghi-Dumitrescu, R.B.Iyer, D.M.Kurtz, M.K.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.160, 44.846, 47.538, 92.76, 103.49, 90.00
R / Rfree (%)	22.1 / 28

The structure of Met-Dcrh-Hr also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Iron atom in the Met-Dcrh-Hr (pdb code 2awy). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Met-Dcrh-Hr, PDB code: 2awy:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Met-Dcrh-Hr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Met-Dcrh-Hr within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:23.4 occ:1.00 FE1 A:FEO201 0.0 23.4 1.0 O A:FEO201 1.9 21.6 1.0 OD1 A:ASP123 2.1 20.8 1.0 NE2 A:HIS82 2.1 21.8 1.0 OE1 A:GLU63 2.2 20.7 1.0 NE2 A:HIS78 2.2 20.5 1.0 NE2 A:HIS118 2.2 24.8 1.0 CE1 A:HIS82 2.9 22.9 1.0 CE1 A:HIS78 3.0 19.6 1.0 CD A:GLU63 3.1 22.2 1.0 CG A:ASP123 3.2 23.9 1.0 CD2 A:HIS118 3.2 23.2 1.0 CE1 A:HIS118 3.2 23.4 1.0 CD2 A:HIS78 3.3 20.6 1.0 CD2 A:HIS82 3.3 21.8 1.0 OE2 A:GLU63 3.3 22.4 1.0 FE2 A:FEO201 3.4 23.4 1.0 OD2 A:ASP123 3.5 22.9 1.0 ND1 A:HIS82 4.2 22.1 1.0 ND1 A:HIS78 4.2 19.3 1.0 CG A:HIS82 4.4 22.2 1.0 ND1 A:HIS118 4.4 20.9 1.0 CG A:HIS118 4.4 25.6 1.0 CG A:HIS78 4.4 22.8 1.0 CG A:GLU63 4.5 20.8 1.0 CB A:ASP123 4.5 26.3 1.0 CE2 A:TYR126 4.6 22.9 1.0 CL A:CL202 4.7 29.4 1.0 CD2 A:PHE60 4.8 24.5 1.0 NE2 A:HIS59 4.8 24.6 1.0 CB A:GLU63 4.8 19.6 1.0 CA A:ASP123 4.8 28.1 1.0 CE2 A:PHE60 4.9 28.9 1.0 N A:ASP123 4.9 29.9 1.0

Iron binding site 2 out of 4 in the Met-Dcrh-Hr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Met-Dcrh-Hr within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:23.4 occ:1.00 FE2 A:FEO201 0.0 23.4 1.0 O A:FEO201 1.8 21.6 1.0 OE2 A:GLU63 2.1 22.4 1.0 OD2 A:ASP123 2.1 22.9 1.0 NE2 A:HIS59 2.2 24.6 1.0 NE2 A:HIS23 2.2 23.4 1.0 CL A:CL202 2.3 29.4 1.0 CG A:ASP123 3.0 23.9 1.0 CE1 A:HIS59 3.1 25.8 1.0 CD A:GLU63 3.1 22.2 1.0 CE1 A:HIS23 3.2 20.1 1.0 CD2 A:HIS23 3.2 24.2 1.0 CD2 A:HIS59 3.2 21.2 1.0 OD1 A:ASP123 3.3 20.8 1.0 FE1 A:FEO201 3.4 23.4 1.0 OE1 A:GLU63 3.6 20.7 1.0 CD2 A:HIS118 4.1 23.2 1.0 OH A:TYR126 4.2 24.2 1.0 CB A:ASP123 4.2 26.3 1.0 NE2 A:HIS118 4.3 24.8 1.0 ND1 A:HIS59 4.3 24.6 1.0 ND1 A:HIS23 4.3 23.2 1.0 CG A:HIS59 4.4 23.8 1.0 CG A:HIS23 4.4 22.1 1.0 CG A:GLU63 4.4 20.8 1.0 CG1 A:ILE119 4.7 25.5 1.0 NE2 A:HIS82 4.8 21.8 1.0 CE2 A:PHE60 4.9 28.9 1.0

Iron binding site 3 out of 4 in the Met-Dcrh-Hr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Met-Dcrh-Hr within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe203 b:23.8 occ:1.00 FE1 B:FEO203 0.0 23.8 1.0 O B:FEO203 1.9 22.6 1.0 OD1 B:ASP123 2.1 22.2 1.0 OE1 B:GLU63 2.1 20.0 1.0 NE2 B:HIS82 2.1 21.6 1.0 NE2 B:HIS118 2.2 25.3 1.0 NE2 B:HIS78 2.2 23.0 1.0 CE1 B:HIS82 3.0 24.1 1.0 CD2 B:HIS118 3.0 24.3 1.0 CD B:GLU63 3.0 22.6 1.0 CE1 B:HIS78 3.1 21.2 1.0 CG B:ASP123 3.1 24.6 1.0 OE2 B:GLU63 3.2 26.1 1.0 CD2 B:HIS82 3.3 21.0 1.0 CD2 B:HIS78 3.3 21.9 1.0 CE1 B:HIS118 3.3 26.3 1.0 FE2 B:FEO203 3.4 24.2 1.0 OD2 B:ASP123 3.5 24.4 1.0 ND1 B:HIS82 4.2 20.9 1.0 CG B:HIS118 4.2 24.1 1.0 ND1 B:HIS78 4.3 22.1 1.0 ND1 B:HIS118 4.4 23.8 1.0 CG B:HIS82 4.4 23.0 1.0 CG B:HIS78 4.4 23.3 1.0 CG B:GLU63 4.4 23.0 1.0 CB B:ASP123 4.5 24.5 1.0 CE2 B:TYR126 4.7 22.6 1.0 CE2 B:PHE60 4.7 23.9 1.0 CL B:CL204 4.7 30.1 1.0 CD2 B:PHE60 4.7 20.6 1.0 NE2 B:HIS59 4.8 23.2 1.0 CB B:GLU63 4.8 19.7 1.0 CA B:ASP123 4.9 27.2 1.0 N B:ASP123 5.0 26.8 1.0

Iron binding site 4 out of 4 in the Met-Dcrh-Hr


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Met-Dcrh-Hr within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe203 b:24.2 occ:1.00 FE2 B:FEO203 0.0 24.2 1.0 O B:FEO203 1.8 22.6 1.0 OD2 B:ASP123 2.1 24.4 1.0 OE2 B:GLU63 2.1 26.1 1.0 NE2 B:HIS23 2.2 23.6 1.0 NE2 B:HIS59 2.2 23.2 1.0 CL B:CL204 2.4 30.1 1.0 CG B:ASP123 3.0 24.6 1.0 CE1 B:HIS59 3.1 24.7 1.0 CE1 B:HIS23 3.1 21.4 1.0 CD2 B:HIS23 3.2 19.5 1.0 CD B:GLU63 3.2 22.6 1.0 CD2 B:HIS59 3.2 21.0 1.0 OD1 B:ASP123 3.3 22.2 1.0 FE1 B:FEO203 3.4 23.8 1.0 OE1 B:GLU63 3.7 20.0 1.0 CD2 B:HIS118 4.1 24.3 1.0 ND1 B:HIS23 4.3 22.5 1.0 ND1 B:HIS59 4.3 23.0 1.0 CB B:ASP123 4.3 24.5 1.0 CG B:HIS23 4.3 22.7 1.0 CG B:HIS59 4.4 21.8 1.0 CG B:GLU63 4.4 23.0 1.0 OH B:TYR126 4.4 23.0 1.0 NE2 B:HIS118 4.5 25.3 1.0 CG1 B:ILE119 4.8 28.5 1.0 NE2 B:HIS82 4.9 21.6 1.0 CE2 B:PHE60 4.9 23.9 1.0

C.E.Isaza, R.Silaghi-Dumitrescu, R.B.Iyer, D.M.Kurtz, M.K.Chan. Structural Basis For O(2) Sensing By the Hemerythrin-Like Domain of A Bacterial Chemotaxis Protein: Substrate Tunnel and Fluxional N Terminus Biochemistry V. 45 9023 2006.
ISSN: ISSN 0006-2960
PubMed: 16866347
DOI: 10.1021/BI0607812