Iron in PDB 1q1f: Crystal Structure of Murine Neuroglobin

The structure of Crystal Structure of Murine Neuroglobin, PDB code: 1q1f was solved by B.Vallone, K.Nienhaus, K.Matthes, M.Brunori, G.U.Nienhaus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	86.973, 86.973, 110.815, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 20.7

The binding sites of Iron atom in the Crystal Structure of Murine Neuroglobin (pdb code 1q1f). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Murine Neuroglobin, PDB code: 1q1f:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Murine Neuroglobin


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 Murine Neuroglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:22.7 occ:0.70 FE A:HEM200 0.0 22.7 0.7 FE A:HEM200 0.5 22.6 0.3 NE2 A:HIS64 1.8 13.4 0.3 NA A:HEM200 1.9 23.2 0.3 NE2 A:HIS64 1.9 14.1 0.7 ND A:HEM200 1.9 25.5 0.3 NA A:HEM200 2.0 22.0 0.7 ND A:HEM200 2.0 19.7 0.7 NB A:HEM200 2.0 20.0 0.7 NC A:HEM200 2.0 23.6 0.7 NB A:HEM200 2.1 24.4 0.3 NC A:HEM200 2.1 23.4 0.3 NE2 A:HIS96 2.1 21.0 0.7 NE2 A:HIS96 2.3 28.2 0.3 CE1 A:HIS64 2.5 14.2 0.3 CD2 A:HIS64 2.9 17.1 0.7 C1A A:HEM200 2.9 23.9 0.3 C4D A:HEM200 2.9 25.9 0.3 C4A A:HEM200 3.0 23.5 0.3 C1B A:HEM200 3.0 21.1 0.7 C1D A:HEM200 3.0 19.7 0.7 C4D A:HEM200 3.0 21.2 0.7 CE1 A:HIS64 3.0 14.5 0.7 C1D A:HEM200 3.0 26.0 0.3 CD2 A:HIS64 3.0 16.7 0.3 C1A A:HEM200 3.0 20.2 0.7 C4A A:HEM200 3.0 20.2 0.7 C4B A:HEM200 3.0 20.9 0.7 C4C A:HEM200 3.0 21.6 0.7 C1C A:HEM200 3.0 21.5 0.7 CE1 A:HIS96 3.0 24.9 0.7 C4C A:HEM200 3.1 25.6 0.3 C1B A:HEM200 3.1 23.3 0.3 CD2 A:HIS96 3.1 27.8 0.3 C1C A:HEM200 3.2 24.2 0.3 CD2 A:HIS96 3.2 23.7 0.7 C4B A:HEM200 3.2 23.6 0.3 CHA A:HEM200 3.3 24.5 0.3 CHD A:HEM200 3.4 25.6 0.3 CHA A:HEM200 3.4 20.8 0.7 CHC A:HEM200 3.4 22.2 0.7 CE1 A:HIS96 3.4 26.5 0.3 CHB A:HEM200 3.4 20.6 0.7 CHB A:HEM200 3.4 23.2 0.3 CHD A:HEM200 3.5 20.6 0.7 CHC A:HEM200 3.6 24.5 0.3 ND1 A:HIS64 3.7 14.4 0.3 CG A:HIS64 4.0 16.9 0.3 CG A:HIS64 4.0 17.7 0.7 ND1 A:HIS64 4.0 16.8 0.7 C2A A:HEM200 4.1 24.0 0.3 C3D A:HEM200 4.2 27.6 0.3 C3A A:HEM200 4.2 24.4 0.3 C3D A:HEM200 4.2 20.3 0.7 ND1 A:HIS96 4.2 25.5 0.7 C2D A:HEM200 4.2 26.9 0.3 C2A A:HEM200 4.2 21.1 0.7 C2D A:HEM200 4.2 20.0 0.7 C2B A:HEM200 4.2 22.4 0.7 C3B A:HEM200 4.2 23.8 0.7 C3A A:HEM200 4.2 21.6 0.7 C2C A:HEM200 4.2 23.2 0.7 C3C A:HEM200 4.3 22.1 0.7 CG A:HIS96 4.3 25.2 0.7 C3C A:HEM200 4.3 25.9 0.3 C2B A:HEM200 4.3 23.3 0.3 C2C A:HEM200 4.3 25.8 0.3 C3B A:HEM200 4.4 24.0 0.3 CG A:HIS96 4.4 27.4 0.3 ND1 A:HIS96 4.5 27.6 0.3 CG2 A:VAL68 4.7 22.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Murine Neuroglobin


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 Murine Neuroglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:22.6 occ:0.30 FE A:HEM200 0.0 22.6 0.3 FE A:HEM200 0.5 22.7 0.7 NE2 A:HIS96 1.7 21.0 0.7 NE2 A:HIS96 1.9 28.2 0.3 NB A:HEM200 1.9 20.0 0.7 NC A:HEM200 2.0 23.6 0.7 NC A:HEM200 2.0 23.4 0.3 ND A:HEM200 2.0 25.5 0.3 NB A:HEM200 2.0 24.4 0.3 NA A:HEM200 2.0 23.2 0.3 NA A:HEM200 2.0 22.0 0.7 ND A:HEM200 2.1 19.7 0.7 NE2 A:HIS64 2.2 13.4 0.3 NE2 A:HIS64 2.3 14.1 0.7 CE1 A:HIS96 2.7 24.9 0.7 CD2 A:HIS96 2.7 27.8 0.3 CD2 A:HIS96 2.7 23.7 0.7 CE1 A:HIS64 2.9 14.2 0.3 C4B A:HEM200 2.9 20.9 0.7 C1B A:HEM200 2.9 21.1 0.7 C1C A:HEM200 2.9 21.5 0.7 C4C A:HEM200 3.0 25.6 0.3 C1D A:HEM200 3.0 26.0 0.3 C1C A:HEM200 3.0 24.2 0.3 C4A A:HEM200 3.0 23.5 0.3 CE1 A:HIS96 3.0 26.5 0.3 C4C A:HEM200 3.0 21.6 0.7 C1B A:HEM200 3.0 23.3 0.3 C1A A:HEM200 3.0 23.9 0.3 C4D A:HEM200 3.1 25.9 0.3 C4B A:HEM200 3.1 23.6 0.3 C4A A:HEM200 3.1 20.2 0.7 C1D A:HEM200 3.1 19.7 0.7 C1A A:HEM200 3.1 20.2 0.7 C4D A:HEM200 3.1 21.2 0.7 CHC A:HEM200 3.3 22.2 0.7 CD2 A:HIS64 3.3 17.1 0.7 CHD A:HEM200 3.3 25.6 0.3 CE1 A:HIS64 3.4 14.5 0.7 CHC A:HEM200 3.4 24.5 0.3 CD2 A:HIS64 3.4 16.7 0.3 CHB A:HEM200 3.4 20.6 0.7 CHB A:HEM200 3.5 23.2 0.3 CHA A:HEM200 3.5 24.5 0.3 CHA A:HEM200 3.5 20.8 0.7 CHD A:HEM200 3.5 20.6 0.7 ND1 A:HIS96 3.8 25.5 0.7 CG A:HIS96 3.8 25.2 0.7 CG A:HIS96 3.9 27.4 0.3 ND1 A:HIS96 4.0 27.6 0.3 ND1 A:HIS64 4.1 14.4 0.3 C3B A:HEM200 4.1 23.8 0.7 C2B A:HEM200 4.1 22.4 0.7 C2C A:HEM200 4.1 23.2 0.7 C3C A:HEM200 4.2 25.9 0.3 C3C A:HEM200 4.2 22.1 0.7 C2C A:HEM200 4.2 25.8 0.3 C2D A:HEM200 4.2 26.9 0.3 C2A A:HEM200 4.2 24.0 0.3 C3A A:HEM200 4.3 24.4 0.3 C3D A:HEM200 4.3 27.6 0.3 C3B A:HEM200 4.3 24.0 0.3 C2B A:HEM200 4.3 23.3 0.3 C2A A:HEM200 4.3 21.1 0.7 C3D A:HEM200 4.3 20.3 0.7 C3A A:HEM200 4.3 21.6 0.7 C2D A:HEM200 4.3 20.0 0.7 CG A:HIS64 4.4 16.9 0.3 ND1 A:HIS64 4.5 16.8 0.7 CG A:HIS64 4.5 17.7 0.7 CG2 A:VAL68 5.0 22.7 1.0

B.Vallone, K.Nienhaus, M.Brunori, G.U.Nienhaus. The Structure of Murine Neuroglobin: Novel Pathways For Ligand Migration and Binding. Proteins V. 56 85 2004.
ISSN: ISSN 0887-3585
PubMed: 15162488
DOI: 10.1002/PROT.20113