Iron in PDB 3odq: Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation

The structure of Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation, PDB code: 3odq was solved by S.B.Larson, J.S.Day, C.Nguyen, R.Cudney, A.Mcpherson, Center For High-Throughput Structural Biology (Chtsb), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.29 / 3.10
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	54.600, 54.600, 677.420, 90.00, 90.00, 120.00
R / Rfree (%)	28.4 / 32.5

The binding sites of Iron atom in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation (pdb code 3odq). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation, PDB code: 3odq:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:0.9 occ:1.00 FE A:HEM142 0.0 0.9 1.0 NC A:HEM142 2.0 0.5 1.0 NB A:HEM142 2.0 0.4 1.0 NA A:HEM142 2.0 0.3 1.0 ND A:HEM142 2.1 0.7 1.0 NE2 A:HIS87 2.3 0.8 1.0 C4B A:HEM142 3.0 0.3 1.0 C4C A:HEM142 3.0 0.9 1.0 C1D A:HEM142 3.0 0.6 1.0 C1C A:HEM142 3.0 0.5 1.0 C1B A:HEM142 3.0 0.6 1.0 C4D A:HEM142 3.1 0.0 1.0 C1A A:HEM142 3.1 0.1 1.0 C4A A:HEM142 3.1 0.9 1.0 CD2 A:HIS87 3.2 0.8 1.0 CHB A:HEM142 3.4 0.9 1.0 CHC A:HEM142 3.4 0.2 1.0 CHD A:HEM142 3.4 0.0 1.0 CE1 A:HIS87 3.4 0.3 1.0 CHA A:HEM142 3.5 0.5 1.0 NE2 A:HIS58 4.1 0.9 1.0 C2C A:HEM142 4.2 1.0 1.0 C3C A:HEM142 4.2 0.5 1.0 C2B A:HEM142 4.3 0.9 1.0 C3A A:HEM142 4.3 0.4 1.0 C3B A:HEM142 4.3 0.6 1.0 C2D A:HEM142 4.3 0.8 1.0 C2A A:HEM142 4.3 0.4 1.0 C3D A:HEM142 4.3 0.1 1.0 CE1 A:HIS58 4.4 0.8 1.0 CG A:HIS87 4.4 1.0 1.0 ND1 A:HIS87 4.5 0.9 1.0 CD1 A:LEU91 4.7 0.0 1.0 CZ A:PHE43 5.0 0.8 1.0

Iron binding site 2 out of 4 in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:0.4 occ:1.00 FE B:HEM147 0.0 0.4 1.0 NA B:HEM147 2.0 0.0 1.0 ND B:HEM147 2.0 0.4 1.0 NB B:HEM147 2.0 0.4 1.0 NC B:HEM147 2.0 0.8 1.0 NE2 B:HIS92 2.1 0.7 1.0 C1A B:HEM147 3.0 0.6 1.0 C1D B:HEM147 3.0 0.1 1.0 CE1 B:HIS92 3.1 0.3 1.0 C4C B:HEM147 3.1 0.8 1.0 C1C B:HEM147 3.1 0.1 1.0 C4B B:HEM147 3.1 0.3 1.0 C4A B:HEM147 3.1 0.6 1.0 C1B B:HEM147 3.1 0.7 1.0 C4D B:HEM147 3.1 0.5 1.0 CD2 B:HIS92 3.2 0.2 1.0 CHD B:HEM147 3.4 0.0 1.0 CHC B:HEM147 3.4 0.4 1.0 CHB B:HEM147 3.5 1.0 1.0 CHA B:HEM147 3.5 0.1 1.0 NE2 B:HIS63 3.7 1.0 1.0 CE1 B:HIS63 4.1 0.9 1.0 ND1 B:HIS92 4.2 0.8 1.0 C2C B:HEM147 4.3 0.8 1.0 C3C B:HEM147 4.3 0.8 1.0 CG B:HIS92 4.3 0.8 1.0 C3A B:HEM147 4.3 0.1 1.0 C3B B:HEM147 4.3 0.6 1.0 C2A B:HEM147 4.3 0.6 1.0 C2D B:HEM147 4.3 0.4 1.0 C2B B:HEM147 4.4 0.6 1.0 C3D B:HEM147 4.4 0.0 1.0 CG2 B:VAL67 4.9 0.4 1.0

Iron binding site 3 out of 4 in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:0.1 occ:1.00 FE C:HEM142 0.0 0.1 1.0 NC C:HEM142 2.0 0.5 1.0 NB C:HEM142 2.0 0.9 1.0 NA C:HEM142 2.0 0.8 1.0 ND C:HEM142 2.1 0.1 1.0 NE2 C:HIS87 2.4 0.2 1.0 C4B C:HEM142 3.0 0.6 1.0 C4C C:HEM142 3.0 0.9 1.0 C1D C:HEM142 3.0 0.3 1.0 C1C C:HEM142 3.0 0.8 1.0 C1B C:HEM142 3.0 0.3 1.0 C4D C:HEM142 3.1 0.7 1.0 C1A C:HEM142 3.1 0.0 1.0 C4A C:HEM142 3.1 0.0 1.0 CD2 C:HIS87 3.2 0.5 1.0 CHB C:HEM142 3.4 0.9 1.0 CE1 C:HIS87 3.4 0.1 1.0 CHC C:HEM142 3.4 0.7 1.0 CHD C:HEM142 3.4 0.5 1.0 CHA C:HEM142 3.5 0.7 1.0 C2C C:HEM142 4.2 0.6 1.0 C3C C:HEM142 4.2 0.3 1.0 C2B C:HEM142 4.3 0.2 1.0 C3A C:HEM142 4.3 0.6 1.0 C3B C:HEM142 4.3 0.3 1.0 C2D C:HEM142 4.3 0.6 1.0 C2A C:HEM142 4.3 0.8 1.0 C3D C:HEM142 4.3 0.9 1.0 CG C:HIS87 4.4 0.8 1.0 NE2 C:HIS58 4.4 0.4 1.0 ND1 C:HIS87 4.4 0.1 1.0

Iron binding site 4 out of 4 in the Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:0.2 occ:1.00 FE D:HEM147 0.0 0.2 1.0 NA D:HEM147 2.0 0.3 1.0 ND D:HEM147 2.0 0.4 1.0 NB D:HEM147 2.0 0.8 1.0 NC D:HEM147 2.0 0.1 1.0 NE2 D:HIS92 2.3 0.3 1.0 C1A D:HEM147 3.0 0.0 1.0 C1D D:HEM147 3.0 0.8 1.0 C4C D:HEM147 3.1 0.2 1.0 C1C D:HEM147 3.1 0.7 1.0 C4B D:HEM147 3.1 0.6 1.0 C4A D:HEM147 3.1 0.5 1.0 C1B D:HEM147 3.1 0.4 1.0 C4D D:HEM147 3.1 0.5 1.0 CD2 D:HIS92 3.2 0.8 1.0 CHD D:HEM147 3.4 0.7 1.0 CE1 D:HIS92 3.4 0.6 1.0 CHC D:HEM147 3.4 0.5 1.0 CHB D:HEM147 3.5 0.1 1.0 CHA D:HEM147 3.5 0.4 1.0 C2C D:HEM147 4.3 0.3 1.0 C3C D:HEM147 4.3 0.4 1.0 C3A D:HEM147 4.3 0.2 1.0 C3B D:HEM147 4.3 0.7 1.0 C2A D:HEM147 4.3 0.8 1.0 C2D D:HEM147 4.3 0.0 1.0 C2B D:HEM147 4.4 0.6 1.0 C3D D:HEM147 4.4 0.8 1.0 NE2 D:HIS63 4.4 0.0 1.0 CG D:HIS92 4.4 0.7 1.0 ND1 D:HIS92 4.5 0.3 1.0

S.B.Larson, J.S.Day, C.Nguyen, R.Cudney, A.Mcpherson. Structure of A Crystal Form of Human Methemoglobin Indicative of Fiber Formation. Acta Crystallogr.,Sect.D V. 66 1316 2010.
ISSN: ISSN 0907-4449
PubMed: 21123872
DOI: 10.1107/S0907444910040370