Iron in PDB 4xq1: Crystal Structure of Hemerythrin: L114A Mutant

The structure of Crystal Structure of Hemerythrin: L114A Mutant, PDB code: 4xq1 was solved by P.Chuankhayan, K.H.C.Chen, H.H.Wu, C.J.Chen, M.Fukuda, S.S.F.Yu, S.I.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.45 / 1.40
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	83.876, 83.876, 31.180, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 18.6

The structure of Crystal Structure of Hemerythrin: L114A Mutant also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iron atom in the Crystal Structure of Hemerythrin: L114A Mutant (pdb code 4xq1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Hemerythrin: L114A Mutant, PDB code: 4xq1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hemerythrin: L114A Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Hemerythrin: L114A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:10.7 occ:1.00 O A:HOH722 2.0 11.7 1.0 OD1 A:ASP122 2.2 10.9 1.0 OE1 A:GLU62 2.2 12.1 1.0 NE2 A:HIS117 2.2 11.1 1.0 NE2 A:HIS77 2.2 11.1 1.0 NE2 A:HIS81 2.2 11.2 1.0 CE1 A:HIS81 3.1 11.0 1.0 CG A:ASP122 3.1 10.1 1.0 CD2 A:HIS117 3.1 10.3 1.0 CE1 A:HIS77 3.2 11.5 1.0 CD A:GLU62 3.2 11.4 1.0 CD2 A:HIS77 3.3 10.6 1.0 CE1 A:HIS117 3.3 11.0 1.0 CD2 A:HIS81 3.3 11.1 1.0 OE2 A:GLU62 3.4 10.2 1.0 FE A:FE202 3.4 11.3 1.0 OD2 A:ASP122 3.5 11.3 1.0 ND1 A:HIS81 4.3 9.8 1.0 CG A:HIS117 4.3 10.5 1.0 ND1 A:HIS77 4.3 11.3 1.0 ND1 A:HIS117 4.4 10.9 1.0 O2 A:NO3203 4.4 22.2 1.0 CG A:HIS77 4.4 10.8 1.0 CG A:HIS81 4.4 10.7 1.0 CB A:ASP122 4.5 10.8 1.0 CG A:GLU62 4.5 10.9 1.0 CE2 A:TYR125 4.7 11.9 1.0 O1 A:NO3203 4.7 14.3 1.0 CD2 A:PHE59 4.7 12.3 1.0 NE2 A:HIS58 4.8 10.5 1.0 CE2 A:PHE59 4.8 12.0 1.0 CB A:GLU62 4.8 11.6 1.0 N A:NO3203 4.9 16.6 1.0 CA A:ASP122 4.9 10.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hemerythrin: L114A Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Hemerythrin: L114A Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:11.3 occ:1.00 O A:HOH722 1.9 11.7 1.0 OD2 A:ASP122 2.1 11.3 1.0 O1 A:NO3203 2.2 14.3 1.0 NE2 A:HIS58 2.2 10.5 1.0 NE2 A:HIS22 2.2 11.2 1.0 OE2 A:GLU62 2.2 10.2 1.0 N A:NO3203 2.9 16.6 1.0 CG A:ASP122 3.0 10.1 1.0 CE1 A:HIS58 3.0 10.4 1.0 CD A:GLU62 3.1 11.4 1.0 CD2 A:HIS22 3.2 11.6 1.0 CE1 A:HIS22 3.2 11.4 1.0 CD2 A:HIS58 3.3 11.2 1.0 O2 A:NO3203 3.3 22.2 1.0 FE A:FE201 3.4 10.7 1.0 OD1 A:ASP122 3.4 10.9 1.0 OE1 A:GLU62 3.6 12.1 1.0 CD2 A:HIS117 4.2 10.3 1.0 ND1 A:HIS58 4.2 10.4 1.0 OH A:TYR125 4.3 13.0 1.0 ND1 A:HIS22 4.3 12.7 1.0 CB A:ASP122 4.3 10.8 1.0 CG A:HIS22 4.3 11.2 1.0 CG A:HIS58 4.4 10.4 1.0 CG A:GLU62 4.4 10.9 1.0 CG1 A:ILE118 4.4 11.8 1.0 NE2 A:HIS117 4.4 11.1 1.0 O3 A:NO3203 4.5 25.9 1.0 NE2 A:HIS81 5.0 11.2 1.0 CD1 A:ILE118 5.0 12.4 1.0

K.H.Chen, P.Chuankhayan, H.H.Wu, C.J.Chen, M.Fukuda, S.S.Yu, S.I.Chan. The Bacteriohemerythrin From Methylococcus Capsulatus (Bath): Crystal Structures Reveal That LEU114 Regulates A Water Tunnel J.Inorg.Biochem. 2015.
ISSN: ISSN 0162-0134
PubMed: 25890483
DOI: 10.1016/J.JINORGBIO.2015.04.001