Iron in PDB 2qu0: Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution

The structure of Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution, PDB code: 2qu0 was solved by K.Neelagandan, Pon.Sathya Moorthy, M.Balasubramanian, S.Sundaresan, M.N.Ponnuswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.89 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.231, 70.695, 131.479, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 25.4

The binding sites of Iron atom in the Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution (pdb code 2qu0). 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 Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution, PDB code: 2qu0:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:28.4 occ:1.00 FE A:HEM142 0.0 28.4 1.0 NB A:HEM142 1.9 26.0 1.0 O A:HOH147 2.0 11.4 1.0 NC A:HEM142 2.0 24.7 1.0 NE2 A:HIS87 2.0 25.0 1.0 NA A:HEM142 2.1 29.0 1.0 ND A:HEM142 2.1 27.8 1.0 C1B A:HEM142 3.0 25.6 1.0 C4C A:HEM142 3.0 24.8 1.0 C4B A:HEM142 3.0 25.1 1.0 CD2 A:HIS87 3.0 27.9 1.0 CE1 A:HIS87 3.0 26.3 1.0 C1C A:HEM142 3.1 24.6 1.0 C4A A:HEM142 3.1 29.1 1.0 C1D A:HEM142 3.1 26.9 1.0 C1A A:HEM142 3.2 29.9 1.0 C4D A:HEM142 3.2 29.0 1.0 CHB A:HEM142 3.3 27.1 1.0 CHD A:HEM142 3.4 26.0 1.0 CHC A:HEM142 3.4 23.5 1.0 CHA A:HEM142 3.5 29.5 1.0 ND1 A:HIS87 4.1 27.3 1.0 CG A:HIS87 4.1 29.7 1.0 C2B A:HEM142 4.2 26.0 1.0 C3B A:HEM142 4.2 25.3 1.0 C3C A:HEM142 4.2 24.5 1.0 C2C A:HEM142 4.3 23.9 1.0 C2D A:HEM142 4.3 26.4 1.0 C3A A:HEM142 4.3 28.8 1.0 C2A A:HEM142 4.4 29.5 1.0 C3D A:HEM142 4.4 28.9 1.0 NE2 A:HIS58 4.4 36.3 1.0 CE1 A:HIS58 4.8 35.9 1.0 CG2 A:VAL62 5.0 27.9 1.0

Iron binding site 2 out of 4 in the Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:31.0 occ:1.00 FE B:HEM147 0.0 31.0 1.0 NE2 B:HIS92 2.0 38.9 1.0 NC B:HEM147 2.0 31.5 1.0 NA B:HEM147 2.0 33.8 1.0 NB B:HEM147 2.0 31.4 1.0 ND B:HEM147 2.0 30.8 1.0 O B:HOH151 2.1 23.4 1.0 CE1 B:HIS92 2.8 38.9 1.0 C4C B:HEM147 3.0 31.0 1.0 C1A B:HEM147 3.0 35.5 1.0 C1C B:HEM147 3.0 31.4 1.0 C1D B:HEM147 3.0 31.0 1.0 C4B B:HEM147 3.0 31.4 1.0 C4A B:HEM147 3.0 34.7 1.0 CD2 B:HIS92 3.1 39.8 1.0 C1B B:HEM147 3.1 32.2 1.0 C4D B:HEM147 3.1 32.3 1.0 CHD B:HEM147 3.4 31.0 1.0 CHC B:HEM147 3.4 32.2 1.0 CHA B:HEM147 3.4 34.2 1.0 CHB B:HEM147 3.4 33.6 1.0 ND1 B:HIS92 4.0 39.6 1.0 NE2 B:HIS63 4.1 41.5 1.0 CG B:HIS92 4.1 41.1 1.0 C2A B:HEM147 4.2 37.8 1.0 C3C B:HEM147 4.2 31.0 1.0 C2C B:HEM147 4.2 31.4 1.0 C3A B:HEM147 4.3 36.3 1.0 C3B B:HEM147 4.3 31.2 1.0 C2B B:HEM147 4.3 30.8 1.0 C2D B:HEM147 4.3 30.8 1.0 C3D B:HEM147 4.3 31.0 1.0 CG2 B:VAL67 4.5 37.4 1.0 CE1 B:HIS63 4.9 40.5 1.0

Iron binding site 3 out of 4 in the Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:31.6 occ:1.00 FE C:HEM142 0.0 31.6 1.0 O C:HOH150 1.8 21.1 1.0 NC C:HEM142 2.0 30.4 1.0 NE2 C:HIS87 2.0 37.7 1.0 NA C:HEM142 2.0 33.2 1.0 NB C:HEM142 2.1 31.8 1.0 ND C:HEM142 2.1 32.3 1.0 CE1 C:HIS87 2.8 37.9 1.0 C4C C:HEM142 3.0 32.0 1.0 C1C C:HEM142 3.0 31.9 1.0 C1A C:HEM142 3.1 34.8 1.0 C1D C:HEM142 3.1 31.7 1.0 C4A C:HEM142 3.1 34.3 1.0 C4B C:HEM142 3.1 31.4 1.0 C4D C:HEM142 3.1 32.7 1.0 C1B C:HEM142 3.1 32.0 1.0 CD2 C:HIS87 3.1 37.8 1.0 CHD C:HEM142 3.4 32.7 1.0 CHA C:HEM142 3.4 33.8 1.0 CHC C:HEM142 3.4 31.7 1.0 CHB C:HEM142 3.5 33.3 1.0 ND1 C:HIS87 4.0 38.3 1.0 CG C:HIS87 4.1 38.4 1.0 C3C C:HEM142 4.2 32.8 1.0 C2C C:HEM142 4.3 32.3 1.0 C2A C:HEM142 4.3 36.4 1.0 C3A C:HEM142 4.3 35.6 1.0 C3D C:HEM142 4.3 32.9 1.0 C3B C:HEM142 4.3 31.9 1.0 C2D C:HEM142 4.3 31.6 1.0 C2B C:HEM142 4.3 31.9 1.0 NE2 C:HIS58 4.3 43.2 1.0 CE1 C:HIS58 4.7 42.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure Determination of Sheep Methemoglobin at 2.7 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:40.1 occ:1.00 FE D:HEM147 0.0 40.1 1.0 O D:HOH150 2.0 33.8 1.0 NC D:HEM147 2.0 39.6 1.0 NE2 D:HIS92 2.0 57.3 1.0 ND D:HEM147 2.0 42.2 1.0 NA D:HEM147 2.1 43.0 1.0 NB D:HEM147 2.1 39.4 1.0 CE1 D:HIS92 2.9 58.1 1.0 C4C D:HEM147 3.0 39.6 1.0 C1A D:HEM147 3.0 44.7 1.0 C4D D:HEM147 3.0 44.5 1.0 C1D D:HEM147 3.0 42.6 1.0 C1C D:HEM147 3.0 38.9 1.0 CD2 D:HIS92 3.1 57.3 1.0 C4B D:HEM147 3.1 39.6 1.0 C1B D:HEM147 3.1 40.9 1.0 C4A D:HEM147 3.1 43.1 1.0 CHA D:HEM147 3.4 44.6 1.0 CHD D:HEM147 3.4 41.1 1.0 CHC D:HEM147 3.5 39.9 1.0 CHB D:HEM147 3.5 41.7 1.0 ND1 D:HIS92 4.1 57.9 1.0 CG D:HIS92 4.2 56.7 1.0 NE2 D:HIS63 4.2 44.4 1.0 C3C D:HEM147 4.2 38.7 1.0 C2C D:HEM147 4.2 37.1 1.0 C2A D:HEM147 4.3 46.4 1.0 C2D D:HEM147 4.3 43.3 1.0 C3D D:HEM147 4.3 44.9 1.0 C3B D:HEM147 4.3 40.4 1.0 C3A D:HEM147 4.3 44.0 1.0 C2B D:HEM147 4.3 41.5 1.0 CE1 D:HIS63 4.6 45.3 1.0 CG2 D:VAL67 4.7 47.3 1.0

K.Neelagandan, Pon.Sathya Moorthy, M.Balasubramanian, S.Sundaresan, M.N.Ponnuswamy. Crystal Structure Determination of Sheep(Ovis Aries) Methemoglobin at 2.7 Angstrom Resolution To Be Published.