Iron in PDB 3gln: Carbonmonoxy Ngb Under Xenon Pressure

The structure of Carbonmonoxy Ngb Under Xenon Pressure, PDB code: 3gln was solved by T.Moschetti, U.Mueller, J.Schultze, M.Brunori, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.47 / 2.26
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	88.680, 88.680, 109.830, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 25.4

The structure of Carbonmonoxy Ngb Under Xenon Pressure also contains other interesting chemical elements:

Xenon

(Xe)

5 atoms

The binding sites of Iron atom in the Carbonmonoxy Ngb Under Xenon Pressure (pdb code 3gln). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Carbonmonoxy Ngb Under Xenon Pressure, PDB code: 3gln:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Carbonmonoxy Ngb Under Xenon Pressure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Carbonmonoxy Ngb Under Xenon Pressure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe158 b:31.4 occ:0.83 FE A:HEM158 0.0 31.4 0.8 NC A:HEM158 1.4 28.4 0.2 C1C A:HEM158 1.5 28.8 0.2 CHC A:HEM158 1.7 29.3 0.2 C A:CMO157 1.8 31.8 0.8 C4B A:HEM158 1.9 29.7 0.2 NE2 A:HIS96 2.0 49.7 0.2 NB A:HEM158 2.0 29.4 0.2 NA A:HEM158 2.1 32.9 0.8 NE2 A:HIS96 2.1 49.5 0.8 NC A:HEM158 2.1 33.0 0.8 NB A:HEM158 2.1 33.9 0.8 ND A:HEM158 2.1 33.3 0.8 FE A:HEM158 2.3 28.1 0.2 C4C A:HEM158 2.7 28.5 0.2 CE1 A:HIS96 2.8 49.8 0.2 C2C A:HEM158 2.8 29.3 0.2 O A:CMO157 2.8 31.9 0.8 CD2 A:HIS96 3.0 49.9 0.2 CE1 A:HIS96 3.0 48.8 0.8 C4A A:HEM158 3.1 32.7 0.8 C1C A:HEM158 3.1 29.6 0.8 C4B A:HEM158 3.1 30.6 0.8 CD2 A:HIS96 3.1 49.0 0.8 C1A A:HEM158 3.1 33.6 0.8 C4D A:HEM158 3.1 34.4 0.8 C1B A:HEM158 3.1 30.8 0.8 C4C A:HEM158 3.1 33.0 0.8 C1D A:HEM158 3.2 32.5 0.8 C3B A:HEM158 3.3 30.6 0.2 C1B A:HEM158 3.3 29.9 0.2 C3C A:HEM158 3.3 29.0 0.2 CHC A:HEM158 3.4 31.4 0.8 CHB A:HEM158 3.4 30.2 0.8 CHA A:HEM158 3.5 34.2 0.8 CHD A:HEM158 3.5 30.8 0.8 ND A:HEM158 3.7 27.9 0.2 CHD A:HEM158 3.7 28.2 0.2 NA A:HEM158 3.8 28.8 0.2 ND1 A:HIS96 3.8 49.8 0.2 C2B A:HEM158 3.9 30.6 0.2 CG A:HIS96 4.0 50.2 0.2 CMC A:HEM158 4.0 29.7 0.2 C1D A:HEM158 4.1 27.2 0.2 ND1 A:HIS96 4.1 48.9 0.8 CG A:HIS96 4.2 49.2 0.8 CHB A:HEM158 4.3 29.4 0.2 NE2 A:HIS64 4.3 24.0 0.8 C3A A:HEM158 4.3 33.1 0.8 C2C A:HEM158 4.3 30.7 0.8 C3B A:HEM158 4.3 32.2 0.8 C3C A:HEM158 4.3 31.0 0.8 C2A A:HEM158 4.3 34.3 0.8 C2B A:HEM158 4.3 31.5 0.8 CAB A:HEM158 4.4 31.6 0.2 C3D A:HEM158 4.4 32.0 0.8 C2D A:HEM158 4.4 32.5 0.8 C4A A:HEM158 4.5 29.3 0.2 CBB A:HEM158 4.5 31.8 0.2 CE1 A:HIS64 4.7 24.6 0.8 NE2 A:HIS64 4.8 20.2 0.2 CAC A:HEM158 4.8 29.6 0.2 C4D A:HEM158 4.9 27.1 0.2

Iron binding site 2 out of 2 in the Carbonmonoxy Ngb Under Xenon Pressure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Carbonmonoxy Ngb Under Xenon Pressure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe158 b:28.1 occ:0.17 FE A:HEM158 0.0 28.1 0.2 NA A:HEM158 1.8 32.9 0.8 C A:CMO157 1.9 31.8 0.8 C1A A:HEM158 1.9 33.6 0.8 CHA A:HEM158 2.0 34.2 0.8 ND A:HEM158 2.0 33.3 0.8 C4D A:HEM158 2.0 34.4 0.8 NC A:HEM158 2.1 28.4 0.2 NB A:HEM158 2.1 29.4 0.2 NA A:HEM158 2.1 28.8 0.2 ND A:HEM158 2.2 27.9 0.2 NE2 A:HIS64 2.2 24.0 0.8 FE A:HEM158 2.3 31.4 0.8 NE2 A:HIS64 2.8 20.2 0.2 O A:CMO157 2.8 31.9 0.8 C4A A:HEM158 3.0 32.7 0.8 NE2 A:HIS96 3.0 49.7 0.2 CE1 A:HIS64 3.0 24.6 0.8 C4C A:HEM158 3.1 28.5 0.2 C1C A:HEM158 3.1 28.8 0.2 C2A A:HEM158 3.1 34.3 0.8 C4A A:HEM158 3.1 29.3 0.2 C1B A:HEM158 3.1 29.9 0.2 C4B A:HEM158 3.1 29.7 0.2 C1D A:HEM158 3.1 27.2 0.2 C1A A:HEM158 3.2 28.5 0.2 C4D A:HEM158 3.2 27.1 0.2 C1D A:HEM158 3.3 32.5 0.8 CD2 A:HIS64 3.3 21.6 0.8 C3D A:HEM158 3.3 32.0 0.8 CHD A:HEM158 3.4 28.2 0.2 CHC A:HEM158 3.5 29.3 0.2 CHB A:HEM158 3.5 29.4 0.2 NE2 A:HIS96 3.5 49.5 0.8 C3A A:HEM158 3.5 33.1 0.8 CHA A:HEM158 3.6 27.6 0.2 CE1 A:HIS96 3.6 49.8 0.2 CE1 A:HIS64 3.7 20.2 0.2 CD2 A:HIS64 3.8 20.1 0.2 C2D A:HEM158 3.9 32.5 0.8 NB A:HEM158 3.9 33.9 0.8 CHB A:HEM158 3.9 30.2 0.8 NC A:HEM158 4.0 33.0 0.8 CD2 A:HIS96 4.1 49.9 0.2 ND1 A:HIS64 4.2 23.5 0.8 CHD A:HEM158 4.2 30.8 0.8 CAA A:HEM158 4.2 38.4 0.8 C2C A:HEM158 4.3 29.3 0.2 CE1 A:HIS96 4.3 48.8 0.8 C3C A:HEM158 4.3 29.0 0.2 C3A A:HEM158 4.3 29.6 0.2 CBA A:HEM158 4.3 39.6 0.8 C2B A:HEM158 4.3 30.6 0.2 C3B A:HEM158 4.3 30.6 0.2 C2A A:HEM158 4.3 29.4 0.2 C1B A:HEM158 4.4 30.8 0.8 CG A:HIS64 4.4 22.3 0.8 CG2 A:VAL68 4.4 24.6 1.0 C2D A:HEM158 4.4 26.8 0.2 CD2 A:HIS96 4.4 49.0 0.8 C3D A:HEM158 4.4 26.4 0.2 CAD A:HEM158 4.5 33.0 0.8 C4C A:HEM158 4.5 33.0 0.8 CE1 A:PHE42 4.6 28.4 1.0 ND1 A:HIS64 4.8 20.5 0.2 ND1 A:HIS96 4.8 49.8 0.2 CG A:HIS64 4.9 20.2 0.2 CZ A:PHE42 5.0 29.9 1.0

T.Moschetti, U.Mueller, J.Schulze, M.Brunori, B.Vallone. The Structure of Neuroglobin at High Xe and Kr Pressure Reveals Partial Conservation of Globin Internal Cavities. Biophys. J. V. 97 1700 2009.
ISSN: ESSN 1542-0086
PubMed: 19751675
DOI: 10.1016/J.BPJ.2009.05.059