Iron in PDB 4xpy: Crystal Structure of Hemerythrin : L114Y Mutant

The structure of Crystal Structure of Hemerythrin : L114Y Mutant, PDB code: 4xpy 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)	23.49 / 1.13
Space group	P 6
Cell size a, b, c (Å), α, β, γ (°)	83.112, 83.112, 31.013, 90.00, 90.00, 120.00
R / Rfree (%)	14.9 / 17

The binding sites of Iron atom in the Crystal Structure of Hemerythrin : L114Y Mutant (pdb code 4xpy). 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 : L114Y Mutant, PDB code: 4xpy:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Hemerythrin : L114Y 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 : L114Y Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:6.6 occ:1.00 O A:HOH414 1.9 6.8 1.0 OD2 A:ASP122 2.1 7.0 1.0 NE2 A:HIS58 2.2 6.6 1.0 NE2 A:HIS22 2.2 7.0 1.0 OE2 A:GLU62 2.2 6.5 1.0 O A:HOH415 2.4 2.2 1.0 CE1 A:HIS58 3.1 6.8 1.0 CG A:ASP122 3.1 6.3 1.0 CD A:GLU62 3.1 6.4 1.0 CD2 A:HIS22 3.1 6.3 1.0 CE1 A:HIS22 3.2 6.2 1.0 CD2 A:HIS58 3.2 6.8 1.0 FE A:FE2202 3.4 6.5 1.0 OD1 A:ASP122 3.4 7.3 1.0 OE1 A:GLU62 3.6 7.1 1.0 CD2 A:HIS117 4.1 6.4 1.0 ND1 A:HIS58 4.3 6.2 1.0 OH A:TYR125 4.3 7.4 1.0 ND1 A:HIS22 4.3 6.3 1.0 CG A:HIS22 4.3 6.0 1.0 CB A:ASP122 4.3 7.0 1.0 CG A:GLU62 4.3 7.2 1.0 CG A:HIS58 4.3 6.6 1.0 NE2 A:HIS117 4.4 6.4 1.0 CG1 A:ILE118 4.5 7.8 1.0 CE2 A:PHE59 4.8 8.3 1.0 NE2 A:HIS81 4.9 7.2 1.0 CD2 A:PHE59 5.0 7.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Hemerythrin : L114Y 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 : L114Y Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:6.5 occ:1.00 O A:HOH414 2.0 6.8 1.0 OD1 A:ASP122 2.2 7.3 1.0 NE2 A:HIS81 2.2 7.2 1.0 NE2 A:HIS117 2.2 6.4 1.0 OE1 A:GLU62 2.2 7.1 1.0 NE2 A:HIS77 2.2 6.9 1.0 CE1 A:HIS81 3.1 6.7 1.0 CD A:GLU62 3.1 6.4 1.0 CD2 A:HIS117 3.1 6.4 1.0 CG A:ASP122 3.2 6.3 1.0 CE1 A:HIS77 3.2 7.5 1.0 CD2 A:HIS77 3.2 7.0 1.0 CE1 A:HIS117 3.2 6.8 1.0 CD2 A:HIS81 3.3 6.4 1.0 OE2 A:GLU62 3.4 6.5 1.0 FE A:FE2201 3.4 6.6 1.0 OD2 A:ASP122 3.5 7.0 1.0 ND1 A:HIS81 4.3 7.0 1.0 CG A:HIS117 4.3 6.5 1.0 ND1 A:HIS77 4.3 7.6 1.0 ND1 A:HIS117 4.4 6.7 1.0 CG A:HIS81 4.4 6.5 1.0 CG A:HIS77 4.4 7.1 1.0 CG A:GLU62 4.5 7.2 1.0 CB A:ASP122 4.5 7.0 1.0 CE2 A:TYR125 4.6 7.5 1.0 CD2 A:PHE59 4.7 7.7 1.0 O A:HOH415 4.7 2.2 1.0 CE2 A:PHE59 4.7 8.3 1.0 NE2 A:HIS58 4.8 6.6 1.0 CB A:GLU62 4.8 7.6 1.0 CA A:ASP122 4.9 6.5 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