Iron in PDB 3hf4: Crystal Structure of Rat Methemoglobin in R2 State

The structure of Crystal Structure of Rat Methemoglobin in R2 State, PDB code: 3hf4 was solved by K.Neelagandan, P.Sathya Moorthy, M.Balasubramanian, M.N.Ponnuswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.16 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.140, 54.015, 115.008, 90.00, 93.80, 90.00
R / Rfree (%)	21.3 / 27.5

The binding sites of Iron atom in the Crystal Structure of Rat Methemoglobin in R2 State (pdb code 3hf4). 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 Rat Methemoglobin in R2 State, PDB code: 3hf4:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Rat Methemoglobin in R2 State


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 Rat Methemoglobin in R2 State within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:13.6 occ:1.00 FE A:HEM142 0.0 13.6 1.0 O A:HOH144 1.9 12.7 1.0 NA A:HEM142 2.0 14.1 1.0 ND A:HEM142 2.1 14.2 1.0 NC A:HEM142 2.1 14.0 1.0 NB A:HEM142 2.1 13.9 1.0 NE2 A:HIS87 2.2 19.6 1.0 C1A A:HEM142 3.0 14.6 1.0 C4D A:HEM142 3.1 14.7 1.0 C4A A:HEM142 3.1 14.4 1.0 C1D A:HEM142 3.1 14.5 1.0 C4C A:HEM142 3.1 14.1 1.0 C1B A:HEM142 3.1 14.3 1.0 C1C A:HEM142 3.1 13.7 1.0 C4B A:HEM142 3.1 14.0 1.0 CE1 A:HIS87 3.1 19.5 1.0 CD2 A:HIS87 3.2 20.0 1.0 CHA A:HEM142 3.4 14.8 1.0 CHD A:HEM142 3.4 14.3 1.0 CHB A:HEM142 3.4 14.6 1.0 CHC A:HEM142 3.5 14.0 1.0 NE2 A:HIS58 4.2 18.3 1.0 ND1 A:HIS87 4.3 19.6 1.0 C2A A:HEM142 4.3 15.1 1.0 C3A A:HEM142 4.3 14.9 1.0 C3C A:HEM142 4.3 13.8 1.0 C3D A:HEM142 4.3 15.1 1.0 C2D A:HEM142 4.3 14.9 1.0 CG A:HIS87 4.3 20.3 1.0 C2C A:HEM142 4.3 13.5 1.0 C2B A:HEM142 4.3 14.4 1.0 C3B A:HEM142 4.3 14.4 1.0 CE1 A:HIS58 4.5 18.6 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Rat Methemoglobin in R2 State


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 Rat Methemoglobin in R2 State within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:25.3 occ:1.00 FE B:HEM147 0.0 25.3 1.0 O B:HOH149 1.9 24.1 1.0 NC B:HEM147 2.0 24.8 1.0 NB B:HEM147 2.1 25.1 1.0 ND B:HEM147 2.1 25.2 1.0 NA B:HEM147 2.1 25.5 1.0 NE2 B:HIS92 2.2 29.6 1.0 C4C B:HEM147 3.0 24.7 1.0 C1C B:HEM147 3.0 24.8 1.0 C1D B:HEM147 3.1 25.3 1.0 C4B B:HEM147 3.1 25.0 1.0 CE1 B:HIS92 3.1 29.7 1.0 C4D B:HEM147 3.1 25.3 1.0 C1B B:HEM147 3.1 25.0 1.0 C1A B:HEM147 3.1 25.9 1.0 C4A B:HEM147 3.1 25.7 1.0 CD2 B:HIS92 3.2 29.6 1.0 CHD B:HEM147 3.4 25.0 1.0 CHC B:HEM147 3.4 24.9 1.0 CHA B:HEM147 3.5 25.5 1.0 CHB B:HEM147 3.5 25.5 1.0 NE2 B:HIS63 4.2 28.1 1.0 C3C B:HEM147 4.2 24.5 1.0 C2C B:HEM147 4.2 24.6 1.0 ND1 B:HIS92 4.2 29.8 1.0 C3B B:HEM147 4.3 24.8 1.0 C2D B:HEM147 4.3 25.4 1.0 C2B B:HEM147 4.3 24.8 1.0 CG B:HIS92 4.3 30.1 1.0 C3D B:HEM147 4.3 25.3 1.0 C3A B:HEM147 4.4 26.0 1.0 C2A B:HEM147 4.4 26.6 1.0 CG2 B:VAL67 4.6 27.8 1.0 CE1 B:HIS63 4.8 28.5 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Rat Methemoglobin in R2 State


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 Rat Methemoglobin in R2 State within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe142 b:18.5 occ:1.00 FE E:HEM142 0.0 18.5 1.0 O E:HOH143 2.0 4.2 1.0 NA E:HEM142 2.1 19.1 1.0 ND E:HEM142 2.1 19.1 1.0 NC E:HEM142 2.1 18.8 1.0 NB E:HEM142 2.1 18.9 1.0 NE2 E:HIS87 2.2 20.0 1.0 CE1 E:HIS87 3.0 19.9 1.0 C4A E:HEM142 3.1 19.4 1.0 C1A E:HEM142 3.1 19.5 1.0 C1D E:HEM142 3.1 19.2 1.0 C4D E:HEM142 3.1 19.5 1.0 C4C E:HEM142 3.1 18.8 1.0 C1B E:HEM142 3.1 19.0 1.0 C1C E:HEM142 3.1 18.4 1.0 C4B E:HEM142 3.1 18.9 1.0 CD2 E:HIS87 3.4 20.3 1.0 CHD E:HEM142 3.4 19.0 1.0 CHA E:HEM142 3.4 19.5 1.0 CHB E:HEM142 3.4 19.5 1.0 CHC E:HEM142 3.5 18.8 1.0 NE2 E:HIS58 4.2 19.9 1.0 ND1 E:HIS87 4.2 20.0 1.0 C3A E:HEM142 4.3 19.8 1.0 C2A E:HEM142 4.3 20.0 1.0 C3C E:HEM142 4.3 18.4 1.0 C2D E:HEM142 4.3 19.4 1.0 C3D E:HEM142 4.3 19.8 1.0 C2B E:HEM142 4.3 19.0 1.0 C2C E:HEM142 4.3 18.2 1.0 C3B E:HEM142 4.3 18.9 1.0 CE1 E:HIS58 4.4 19.8 1.0 CG E:HIS87 4.4 20.4 1.0 CG2 E:VAL62 4.9 22.6 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Rat Methemoglobin in R2 State


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 Rat Methemoglobin in R2 State within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe147 b:21.3 occ:1.00 FE F:HEM147 0.0 21.3 1.0 NC F:HEM147 2.0 21.0 1.0 ND F:HEM147 2.1 21.2 1.0 NB F:HEM147 2.1 21.1 1.0 NA F:HEM147 2.1 21.3 1.0 NE2 F:HIS92 2.2 29.1 1.0 C4C F:HEM147 3.0 21.1 1.0 C1D F:HEM147 3.0 21.4 1.0 C1C F:HEM147 3.0 20.9 1.0 C4D F:HEM147 3.1 21.4 1.0 C4B F:HEM147 3.1 21.0 1.0 CE1 F:HIS92 3.1 29.4 1.0 C1B F:HEM147 3.1 21.1 1.0 C1A F:HEM147 3.1 21.5 1.0 C4A F:HEM147 3.1 21.4 1.0 CD2 F:HIS92 3.3 29.4 1.0 CHD F:HEM147 3.4 21.3 1.0 CHC F:HEM147 3.4 21.1 1.0 CHA F:HEM147 3.5 21.3 1.0 CHB F:HEM147 3.5 21.3 1.0 NE2 F:HIS63 4.1 27.8 1.0 C3C F:HEM147 4.2 20.9 1.0 C2C F:HEM147 4.2 20.8 1.0 ND1 F:HIS92 4.3 29.9 1.0 C2D F:HEM147 4.3 21.6 1.0 C3D F:HEM147 4.3 21.8 1.0 C2B F:HEM147 4.3 21.1 1.0 C3B F:HEM147 4.3 21.1 1.0 C2A F:HEM147 4.4 21.9 1.0 C3A F:HEM147 4.4 21.7 1.0 CG F:HIS92 4.4 29.9 1.0 CG2 F:VAL67 4.4 29.1 1.0 CE1 F:HIS63 4.9 28.0 1.0

K.Neelagandan, P.Sathya Moorthy, M.Balasubramanian, M.N.Ponnuswamy. Quaternary Structural Variability in Rat Hemoglobin To Be Published.