Iron in PDB 2r1h: Met-Trout IV Hemoglobin at pH 6.3

The structure of Met-Trout IV Hemoglobin at pH 6.3, PDB code: 2r1h was solved by R.Aranda Iv, C.E.Worley, M.P.Richards, G.N.Phillips Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.92 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.063, 62.998, 77.016, 90.00, 92.20, 90.00
R / Rfree (%)	17 / 22

The binding sites of Iron atom in the Met-Trout IV Hemoglobin at pH 6.3 (pdb code 2r1h). 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-Trout IV Hemoglobin at pH 6.3, PDB code: 2r1h:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Met-Trout IV Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Met-Trout IV Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:23.5 occ:1.00 FE A:HEM143 0.0 23.5 1.0 ND A:HEM143 2.0 21.7 1.0 NB A:HEM143 2.0 21.9 1.0 O A:HOH155 2.1 28.9 1.0 NC A:HEM143 2.1 21.5 1.0 NA A:HEM143 2.1 21.5 1.0 NE2 A:HIS88 2.2 22.7 1.0 C4D A:HEM143 3.0 24.2 1.0 C4B A:HEM143 3.0 20.9 1.0 CE1 A:HIS88 3.0 22.1 1.0 C1D A:HEM143 3.0 24.4 1.0 C1C A:HEM143 3.1 20.5 1.0 C1B A:HEM143 3.1 22.2 1.0 C1A A:HEM143 3.1 23.6 1.0 C4C A:HEM143 3.1 21.2 1.0 C4A A:HEM143 3.2 22.2 1.0 CD2 A:HIS88 3.3 25.4 1.0 CHC A:HEM143 3.4 22.1 1.0 CHA A:HEM143 3.4 23.8 1.0 CHD A:HEM143 3.5 22.5 1.0 CHB A:HEM143 3.5 24.4 1.0 NE2 A:HIS59 4.2 21.2 1.0 ND1 A:HIS88 4.2 23.3 1.0 C3D A:HEM143 4.2 25.3 1.0 C3B A:HEM143 4.3 21.9 1.0 C2D A:HEM143 4.3 23.8 1.0 C2B A:HEM143 4.3 23.0 1.0 C2C A:HEM143 4.3 21.1 1.0 CG A:HIS88 4.3 25.0 1.0 C3C A:HEM143 4.4 20.4 1.0 C2A A:HEM143 4.4 24.8 1.0 C3A A:HEM143 4.4 23.4 1.0 CE1 A:HIS59 4.7 22.9 1.0

Iron binding site 2 out of 4 in the Met-Trout IV Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Met-Trout IV Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:28.6 occ:1.00 FE B:HEM148 0.0 28.6 1.0 O B:HOH2785 2.0 41.6 1.0 ND B:HEM148 2.1 30.1 1.0 NA B:HEM148 2.1 29.8 1.0 NC B:HEM148 2.1 26.1 1.0 NB B:HEM148 2.1 29.1 1.0 NE2 B:HIS92 2.2 14.5 1.0 C1A B:HEM148 3.0 30.7 1.0 C4D B:HEM148 3.0 31.4 1.0 C4C B:HEM148 3.1 25.5 1.0 C1D B:HEM148 3.1 28.2 1.0 C1C B:HEM148 3.1 26.6 1.0 C4B B:HEM148 3.1 28.4 1.0 CE1 B:HIS92 3.1 17.1 1.0 C4A B:HEM148 3.1 29.3 1.0 C1B B:HEM148 3.2 30.9 1.0 CD2 B:HIS92 3.2 15.2 1.0 CHA B:HEM148 3.4 29.8 1.0 CHC B:HEM148 3.4 28.6 1.0 CHD B:HEM148 3.4 28.0 1.0 CHB B:HEM148 3.5 30.4 1.0 NE2 B:HIS63 4.0 32.4 1.0 ND1 B:HIS92 4.2 15.6 1.0 C2A B:HEM148 4.3 32.4 1.0 C3D B:HEM148 4.3 31.4 1.0 CG B:HIS92 4.3 17.2 1.0 C3A B:HEM148 4.3 31.3 1.0 C3C B:HEM148 4.3 25.1 1.0 C2D B:HEM148 4.3 29.4 1.0 C2C B:HEM148 4.3 23.6 1.0 C3B B:HEM148 4.3 31.3 1.0 C2B B:HEM148 4.4 31.6 1.0 CE1 B:HIS63 4.5 33.3 1.0 CG2 B:VAL67 4.8 25.7 1.0

Iron binding site 3 out of 4 in the Met-Trout IV Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Met-Trout IV Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe143 b:18.9 occ:1.00 FE C:HEM143 0.0 18.9 1.0 ND C:HEM143 2.0 18.0 1.0 NA C:HEM143 2.1 19.2 1.0 NB C:HEM143 2.1 15.9 1.0 O C:HOH2782 2.1 17.4 1.0 NC C:HEM143 2.1 16.6 1.0 NE2 C:HIS88 2.2 21.0 1.0 C4D C:HEM143 3.1 19.4 1.0 C1A C:HEM143 3.1 18.9 1.0 C4A C:HEM143 3.1 17.9 1.0 C1D C:HEM143 3.1 17.8 1.0 CE1 C:HIS88 3.1 20.9 1.0 C1C C:HEM143 3.1 16.6 1.0 C1B C:HEM143 3.1 16.5 1.0 C4B C:HEM143 3.1 16.6 1.0 C4C C:HEM143 3.1 17.2 1.0 CD2 C:HIS88 3.2 17.6 1.0 CHA C:HEM143 3.4 18.1 1.0 CHC C:HEM143 3.5 15.9 1.0 CHB C:HEM143 3.5 17.7 1.0 CHD C:HEM143 3.5 17.9 1.0 NE2 C:HIS59 4.2 15.2 1.0 ND1 C:HIS88 4.2 20.1 1.0 C3A C:HEM143 4.3 17.7 1.0 C2A C:HEM143 4.3 17.8 1.0 C3D C:HEM143 4.3 22.1 1.0 C2C C:HEM143 4.3 16.7 1.0 C2D C:HEM143 4.3 19.3 1.0 C2B C:HEM143 4.3 17.1 1.0 C3B C:HEM143 4.3 16.8 1.0 C3C C:HEM143 4.3 16.0 1.0 CG C:HIS88 4.4 21.2 1.0 CE1 C:HIS59 4.6 10.9 1.0 CG1 C:ILE63 5.0 11.4 1.0

Iron binding site 4 out of 4 in the Met-Trout IV Hemoglobin at pH 6.3


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Met-Trout IV Hemoglobin at pH 6.3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:33.2 occ:1.00 FE D:HEM148 0.0 33.2 1.0 NA D:HEM148 1.9 31.3 1.0 ND D:HEM148 1.9 31.5 1.0 NC D:HEM148 2.1 27.6 1.0 NB D:HEM148 2.2 31.9 1.0 NE2 D:HIS92 2.2 22.7 1.0 C1A D:HEM148 2.9 32.0 1.0 C4D D:HEM148 2.9 34.7 1.0 C1D D:HEM148 3.0 33.2 1.0 C4A D:HEM148 3.1 32.0 1.0 C1C D:HEM148 3.1 26.1 1.0 C4C D:HEM148 3.1 28.5 1.0 CE1 D:HIS92 3.2 24.6 1.0 C4B D:HEM148 3.2 29.8 1.0 CHA D:HEM148 3.2 32.5 1.0 CD2 D:HIS92 3.2 24.0 1.0 C1B D:HEM148 3.2 31.3 1.0 CHC D:HEM148 3.5 28.5 1.0 CHD D:HEM148 3.5 30.2 1.0 CHB D:HEM148 3.6 32.1 1.0 NE2 D:HIS63 3.7 28.8 1.0 CE1 D:HIS63 3.8 29.1 1.0 C2A D:HEM148 4.1 33.5 1.0 C3D D:HEM148 4.1 35.1 1.0 C3A D:HEM148 4.2 32.7 1.0 C2D D:HEM148 4.2 32.7 1.0 ND1 D:HIS92 4.3 23.4 1.0 C2C D:HEM148 4.3 25.6 1.0 CG D:HIS92 4.3 22.6 1.0 C3C D:HEM148 4.4 26.8 1.0 C3B D:HEM148 4.4 30.2 1.0 C2B D:HEM148 4.4 30.6 1.0 CG2 D:VAL67 4.7 26.5 1.0 CD1 D:LEU96 4.9 18.0 1.0

R.Aranda, H.Cai, C.E.Worley, E.J.Levin, R.Li, J.S.Olson, G.N.Phillips Jr., M.P.Richards. Structural Analysis of Fish Versus Mammalian Hemoglobins: Effect of the Heme Pocket Environment on Autooxidation and Hemin Loss. Proteins V. 75 217 2008.
ISSN: ISSN 0887-3585
PubMed: 18831041
DOI: 10.1002/PROT.22236