Iron in PDB 6h6i: Ferric Murine Neuroglobin Gly-Loop Mutant

The structure of Ferric Murine Neuroglobin Gly-Loop Mutant, PDB code: 6h6i was solved by C.Exertier, B.Vallone, C.Savino, I.Freda, L.C.Montemiglio, G.Cerutti, A.Scaglione, G.Parisi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.60 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.788, 74.788, 77.130, 90.00, 90.00, 120.00
R / Rfree (%)	13.7 / 17.8

The binding sites of Iron atom in the Ferric Murine Neuroglobin Gly-Loop Mutant (pdb code 6h6i). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Ferric Murine Neuroglobin Gly-Loop Mutant, PDB code: 6h6i:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Ferric Murine Neuroglobin Gly-Loop Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ferric Murine Neuroglobin Gly-Loop Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:23.8 occ:0.70 FE A:HEM201 0.0 23.8 0.7 FE A:HEM201 0.1 23.3 0.3 ND A:HEM201 1.9 24.3 0.3 ND A:HEM201 1.9 23.1 0.7 NA A:HEM201 2.0 25.9 0.3 NE2 A:HIS95 2.0 21.2 0.7 NA A:HEM201 2.0 22.8 0.7 NE2 A:HIS63 2.0 15.2 0.3 NC A:HEM201 2.0 22.5 0.7 NC A:HEM201 2.1 25.6 0.3 NB A:HEM201 2.1 21.8 0.7 NE2 A:HIS95 2.1 28.8 0.3 NB A:HEM201 2.1 21.6 0.3 NE2 A:HIS63 2.2 16.2 0.7 CE1 A:HIS63 2.7 14.2 0.3 CE1 A:HIS95 2.9 25.8 0.7 C4D A:HEM201 2.9 26.5 0.3 C1D A:HEM201 2.9 25.3 0.3 CD2 A:HIS95 3.0 28.9 0.3 C1A A:HEM201 3.0 25.1 0.3 C4A A:HEM201 3.0 25.2 0.3 C4A A:HEM201 3.0 22.4 0.7 C1D A:HEM201 3.0 21.1 0.7 C1A A:HEM201 3.0 18.6 0.7 C4D A:HEM201 3.0 22.1 0.7 CD2 A:HIS95 3.0 22.7 0.7 C4B A:HEM201 3.0 19.5 0.7 C1C A:HEM201 3.0 21.3 0.7 C4B A:HEM201 3.0 24.1 0.3 C4C A:HEM201 3.0 22.9 0.7 CD2 A:HIS63 3.0 19.0 0.7 C1B A:HEM201 3.0 19.1 0.7 C4C A:HEM201 3.1 25.2 0.3 C1B A:HEM201 3.1 22.2 0.3 C1C A:HEM201 3.1 22.6 0.3 CE1 A:HIS95 3.2 30.9 0.3 CD2 A:HIS63 3.2 19.9 0.3 CE1 A:HIS63 3.2 17.5 0.7 CHB A:HEM201 3.4 19.9 0.7 CHC A:HEM201 3.4 21.8 0.7 CHA A:HEM201 3.4 29.7 0.3 CHD A:HEM201 3.4 22.7 0.7 CHD A:HEM201 3.4 24.6 0.3 CHA A:HEM201 3.4 22.0 0.7 CHB A:HEM201 3.4 21.6 0.3 CHC A:HEM201 3.5 24.2 0.3 ND1 A:HIS63 3.9 16.4 0.3 ND1 A:HIS95 4.0 22.2 0.7 CG A:HIS95 4.1 26.0 0.7 C3A A:HEM201 4.1 27.3 0.3 C2A A:HEM201 4.1 27.9 0.3 CG A:HIS95 4.2 31.8 0.3 CG A:HIS63 4.2 21.0 0.3 C3D A:HEM201 4.2 28.6 0.3 ND1 A:HIS95 4.2 32.6 0.3 C3A A:HEM201 4.2 24.6 0.7 CG A:HIS63 4.2 18.7 0.7 C2D A:HEM201 4.2 22.6 0.3 C2A A:HEM201 4.2 23.7 0.7 ND1 A:HIS63 4.3 19.0 0.7 C2C A:HEM201 4.3 19.6 0.7 C3C A:HEM201 4.3 22.0 0.7 C3C A:HEM201 4.3 27.0 0.3 C3B A:HEM201 4.3 23.6 0.7 C2D A:HEM201 4.3 22.9 0.7 C2C A:HEM201 4.3 22.4 0.3 C3D A:HEM201 4.3 22.7 0.7 C2B A:HEM201 4.3 21.4 0.7 C3B A:HEM201 4.3 26.6 0.3 C2B A:HEM201 4.3 24.6 0.3 CG2 A:VAL67 4.9 21.3 1.0

Iron binding site 2 out of 2 in the Ferric Murine Neuroglobin Gly-Loop Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Ferric Murine Neuroglobin Gly-Loop Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:23.3 occ:0.30 FE A:HEM201 0.0 23.3 0.3 FE A:HEM201 0.1 23.8 0.7 ND A:HEM201 1.9 24.3 0.3 NE2 A:HIS63 1.9 15.2 0.3 ND A:HEM201 1.9 23.1 0.7 NA A:HEM201 2.0 25.9 0.3 NA A:HEM201 2.0 22.8 0.7 NE2 A:HIS95 2.0 21.2 0.7 NC A:HEM201 2.1 22.5 0.7 NC A:HEM201 2.1 25.6 0.3 NB A:HEM201 2.1 21.8 0.7 NE2 A:HIS63 2.1 16.2 0.7 NB A:HEM201 2.1 21.6 0.3 NE2 A:HIS95 2.2 28.8 0.3 CE1 A:HIS63 2.7 14.2 0.3 C4D A:HEM201 2.9 26.5 0.3 C1D A:HEM201 2.9 25.3 0.3 CE1 A:HIS95 3.0 25.8 0.7 C1A A:HEM201 3.0 25.1 0.3 CD2 A:HIS63 3.0 19.0 0.7 C4A A:HEM201 3.0 22.4 0.7 C4A A:HEM201 3.0 25.2 0.3 C1D A:HEM201 3.0 21.1 0.7 C1A A:HEM201 3.0 18.6 0.7 C4D A:HEM201 3.0 22.1 0.7 C4B A:HEM201 3.0 19.5 0.7 C1C A:HEM201 3.0 21.3 0.7 CD2 A:HIS95 3.0 28.9 0.3 C1B A:HEM201 3.0 19.1 0.7 C4C A:HEM201 3.0 22.9 0.7 C4B A:HEM201 3.0 24.1 0.3 C4C A:HEM201 3.1 25.2 0.3 CD2 A:HIS95 3.1 22.7 0.7 CD2 A:HIS63 3.1 19.9 0.3 C1B A:HEM201 3.1 22.2 0.3 C1C A:HEM201 3.1 22.6 0.3 CE1 A:HIS63 3.1 17.5 0.7 CE1 A:HIS95 3.2 30.9 0.3 CHB A:HEM201 3.3 19.9 0.7 CHC A:HEM201 3.4 21.8 0.7 CHA A:HEM201 3.4 29.7 0.3 CHD A:HEM201 3.4 22.7 0.7 CHD A:HEM201 3.4 24.6 0.3 CHA A:HEM201 3.4 22.0 0.7 CHB A:HEM201 3.4 21.6 0.3 CHC A:HEM201 3.5 24.2 0.3 ND1 A:HIS63 3.8 16.4 0.3 CG A:HIS63 4.1 21.0 0.3 ND1 A:HIS95 4.1 22.2 0.7 C3A A:HEM201 4.1 27.3 0.3 CG A:HIS63 4.1 18.7 0.7 C2A A:HEM201 4.1 27.9 0.3 ND1 A:HIS63 4.2 19.0 0.7 CG A:HIS95 4.2 26.0 0.7 C3D A:HEM201 4.2 28.6 0.3 C3A A:HEM201 4.2 24.6 0.7 C2D A:HEM201 4.2 22.6 0.3 CG A:HIS95 4.2 31.8 0.3 C2A A:HEM201 4.2 23.7 0.7 C3C A:HEM201 4.3 27.0 0.3 C3C A:HEM201 4.3 22.0 0.7 C3B A:HEM201 4.3 23.6 0.7 C2C A:HEM201 4.3 19.6 0.7 C2D A:HEM201 4.3 22.9 0.7 ND1 A:HIS95 4.3 32.6 0.3 C2C A:HEM201 4.3 22.4 0.3 C3D A:HEM201 4.3 22.7 0.7 C2B A:HEM201 4.3 21.4 0.7 C3B A:HEM201 4.3 26.6 0.3 C2B A:HEM201 4.3 24.6 0.3 CG2 A:VAL67 4.9 21.3 1.0

C.Exertier, L.Milazzo, I.Freda, L.C.Montemiglio, A.Scaglione, G.Cerutti, G.Parisi, M.Anselmi, G.Smulevich, C.Savino, B.Vallone. Proximal and Distal Control For Ligand Binding in Neuroglobin: Role of the Cd Loop and Evidence For HIS64 Gating. Sci Rep V. 9 5326 2019.
ISSN: ESSN 2045-2322
PubMed: 30926858
DOI: 10.1038/S41598-019-41780-3