Iron in PDB 4iro: Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4

The structure of Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4, PDB code: 4iro was solved by A.Merlino, A.Balsamo, L.Mazzarella, A.Vergara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.17 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.538, 104.802, 61.616, 90.00, 90.36, 90.00
R / Rfree (%)	22 / n/a

The binding sites of Iron atom in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4 (pdb code 4iro). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4, PDB code: 4iro:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4


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 T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:59.0 occ:1.00 FE A:HEM202 0.0 59.0 1.0 C A:CMO201 2.0 48.9 1.0 NB A:HEM202 2.0 32.9 1.0 NA A:HEM202 2.0 38.7 1.0 ND A:HEM202 2.0 38.1 1.0 NC A:HEM202 2.0 33.9 1.0 NE2 A:HIS88 2.0 44.8 1.0 CD2 A:HIS88 2.9 44.6 1.0 C4C A:HEM202 3.0 34.6 1.0 C1C A:HEM202 3.0 33.8 1.0 C1B A:HEM202 3.0 34.4 1.0 C4A A:HEM202 3.0 37.8 1.0 C4B A:HEM202 3.0 33.0 1.0 C1A A:HEM202 3.1 39.4 1.0 C4D A:HEM202 3.1 39.2 1.0 C1D A:HEM202 3.1 37.5 1.0 CE1 A:HIS88 3.1 44.8 1.0 O A:CMO201 3.1 48.1 1.0 CHB A:HEM202 3.4 36.1 1.0 CHD A:HEM202 3.4 35.7 1.0 CHC A:HEM202 3.4 33.6 1.0 CHA A:HEM202 3.4 39.6 1.0 CG A:HIS88 4.0 44.8 1.0 ND1 A:HIS88 4.1 44.9 1.0 C3C A:HEM202 4.2 34.7 1.0 C2C A:HEM202 4.2 34.0 1.0 C3A A:HEM202 4.3 39.0 1.0 C2B A:HEM202 4.3 33.7 1.0 C3B A:HEM202 4.3 32.3 1.0 C2A A:HEM202 4.3 39.9 1.0 C2D A:HEM202 4.3 38.8 1.0 C3D A:HEM202 4.3 39.3 1.0 NE2 A:HIS59 4.3 43.5 1.0 CG2 A:VAL63 4.6 36.3 1.0 CE1 A:HIS59 4.8 43.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4


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 T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe400 b:48.3 occ:1.00 FE B:HEM400 0.0 48.3 1.0 ND B:HEM400 2.0 51.6 1.0 NB B:HEM400 2.0 51.9 1.0 NA B:HEM400 2.0 53.9 1.0 NC B:HEM400 2.0 51.6 1.0 NE2 B:HIS63 2.1 45.3 1.0 NE2 B:HIS92 2.2 60.6 1.0 C4A B:HEM400 3.0 53.7 1.0 CD2 B:HIS63 3.0 45.5 1.0 C1D B:HEM400 3.0 51.3 1.0 C1A B:HEM400 3.0 53.8 1.0 C1B B:HEM400 3.0 52.5 1.0 C4D B:HEM400 3.0 52.2 1.0 C4B B:HEM400 3.1 52.1 1.0 C4C B:HEM400 3.1 51.5 1.0 C1C B:HEM400 3.1 51.8 1.0 CE1 B:HIS63 3.1 45.4 1.0 CD2 B:HIS92 3.1 60.6 1.0 CE1 B:HIS92 3.2 60.5 1.0 CHB B:HEM400 3.4 53.1 1.0 CHA B:HEM400 3.4 53.1 1.0 CHD B:HEM400 3.4 51.2 1.0 CHC B:HEM400 3.4 51.9 1.0 ND1 B:HIS63 4.2 45.4 1.0 CG B:HIS63 4.2 45.4 1.0 C3A B:HEM400 4.2 54.2 1.0 C2A B:HEM400 4.2 54.6 1.0 CG B:HIS92 4.3 60.5 1.0 C2D B:HEM400 4.3 51.4 1.0 ND1 B:HIS92 4.3 60.5 1.0 C3D B:HEM400 4.3 51.7 1.0 C2B B:HEM400 4.3 52.5 1.0 C3B B:HEM400 4.3 52.2 1.0 C3C B:HEM400 4.3 51.9 1.0 C2C B:HEM400 4.3 51.9 1.0 CD1 B:LEU96 4.5 64.6 1.0 CG2 B:VAL67 4.9 36.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:47.6 occ:1.00 FE C:HEM600 0.0 47.6 1.0 NB C:HEM600 2.0 44.3 1.0 NA C:HEM600 2.0 48.8 1.0 ND C:HEM600 2.0 47.4 1.0 NC C:HEM600 2.0 44.8 1.0 NE2 C:HIS88 2.2 46.8 1.0 CE1 C:HIS88 3.0 46.9 1.0 C4A C:HEM600 3.0 48.3 1.0 C1B C:HEM600 3.0 44.9 1.0 C4C C:HEM600 3.0 45.0 1.0 C1A C:HEM600 3.0 49.1 1.0 C4B C:HEM600 3.0 44.0 1.0 C1D C:HEM600 3.0 46.9 1.0 C4D C:HEM600 3.1 48.2 1.0 C1C C:HEM600 3.1 44.6 1.0 CD2 C:HIS88 3.3 47.0 1.0 CHB C:HEM600 3.4 46.3 1.0 CHD C:HEM600 3.4 45.8 1.0 CHC C:HEM600 3.4 44.6 1.0 CHA C:HEM600 3.4 48.7 1.0 CE1 C:HIS59 3.9 58.1 1.0 ND1 C:HIS88 4.2 47.1 1.0 C3A C:HEM600 4.2 49.6 1.0 C2B C:HEM600 4.3 44.1 1.0 C2A C:HEM600 4.3 49.9 1.0 C3B C:HEM600 4.3 43.1 1.0 C3C C:HEM600 4.3 45.0 1.0 C2C C:HEM600 4.3 44.8 1.0 NE2 C:HIS59 4.3 58.3 1.0 C2D C:HEM600 4.3 47.8 1.0 C3D C:HEM600 4.3 48.3 1.0 CG C:HIS88 4.4 47.8 1.0 CG2 C:VAL63 4.5 40.0 1.0

Iron binding site 4 out of 4 in the Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of T-State Carbonmonoxy Hemoglobin From Trematomus Bernacchii at pH 8.4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe800 b:60.5 occ:1.00 FE D:HEM800 0.0 60.5 1.0 ND D:HEM800 2.0 66.2 1.0 NA D:HEM800 2.0 65.3 1.0 NC D:HEM800 2.0 66.0 1.0 NB D:HEM800 2.0 63.9 1.0 NE2 D:HIS92 2.2 65.6 1.0 NE2 D:HIS63 2.5 39.6 1.0 CE1 D:HIS63 2.9 39.8 1.0 C1A D:HEM800 3.0 65.7 1.0 C4D D:HEM800 3.0 66.3 1.0 C1D D:HEM800 3.0 66.4 1.0 C4A D:HEM800 3.0 65.2 1.0 C4C D:HEM800 3.1 66.1 1.0 C1C D:HEM800 3.1 65.7 1.0 C4B D:HEM800 3.1 64.2 1.0 C1B D:HEM800 3.1 64.1 1.0 CD2 D:HIS92 3.1 65.8 1.0 CE1 D:HIS92 3.2 65.5 1.0 CHA D:HEM800 3.4 66.0 1.0 CHD D:HEM800 3.4 66.3 1.0 CHB D:HEM800 3.4 64.6 1.0 CHC D:HEM800 3.4 65.0 1.0 CD2 D:HIS63 3.8 39.8 1.0 ND1 D:HIS63 4.2 40.1 1.0 C2A D:HEM800 4.2 66.0 1.0 C3A D:HEM800 4.2 65.8 1.0 C3D D:HEM800 4.2 66.9 1.0 C2D D:HEM800 4.2 66.9 1.0 C3C D:HEM800 4.3 66.2 1.0 C2C D:HEM800 4.3 66.0 1.0 ND1 D:HIS92 4.3 65.7 1.0 C2B D:HEM800 4.3 63.7 1.0 C3B D:HEM800 4.3 63.9 1.0 CG D:HIS92 4.3 65.9 1.0 CG2 D:VAL67 4.5 43.7 1.0 CG D:HIS63 4.7 39.8 1.0

L.Ronda, A.Merlino, S.Bettati, C.Verde, A.Balsamo, L.Mazzarella, A.Mozzarelli, A.Vergara. Role of Tertiary Structures on the Root Effect in Fish Hemoglobins. Biochim.Biophys.Acta V.1834 1885 2013.
ISSN: ISSN 0006-3002
PubMed: 23376186
DOI: 10.1016/J.BBAPAP.2013.01.031