Iron in PDB 3oo5: R-State Human Hemoglobin: Nitriheme Modified

The structure of R-State Human Hemoglobin: Nitriheme Modified, PDB code: 3oo5 was solved by J.Yi, L.M.Thormas, G.B.Richter-Addo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.49 / 2.10
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.499, 53.499, 192.221, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 28.7

The binding sites of Iron atom in the R-State Human Hemoglobin: Nitriheme Modified (pdb code 3oo5). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 3 binding sites of Iron where determined in the R-State Human Hemoglobin: Nitriheme Modified, PDB code: 3oo5:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the R-State Human Hemoglobin: Nitriheme Modified


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of R-State Human Hemoglobin: Nitriheme Modified within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:37.6 occ:1.00 FE A:NTE142 0.0 37.6 1.0 O1 A:NO2143 1.9 38.5 1.0 N A:NTE142 2.1 34.4 1.0 ND A:NTE142 2.1 40.3 1.0 NA A:NTE142 2.1 36.9 1.0 NB A:NTE142 2.1 36.2 1.0 NE2 A:HIS87 2.1 34.3 1.0 N A:NO2143 2.7 35.4 1.0 CD2 A:HIS87 3.0 30.0 1.0 C1C A:NTE142 3.1 34.5 1.0 C4B A:NTE142 3.1 34.0 1.0 C4D A:NTE142 3.1 37.5 1.0 C4C A:NTE142 3.1 36.5 1.0 C1A A:NTE142 3.1 36.4 1.0 C1D A:NTE142 3.1 37.4 1.0 C4A A:NTE142 3.1 33.5 1.0 C1B A:NTE142 3.1 37.7 1.0 CE1 A:HIS87 3.2 42.1 1.0 CHA A:NTE142 3.5 40.0 1.0 CHC A:NTE142 3.5 29.9 1.0 CHD A:NTE142 3.5 38.8 1.0 CHB A:NTE142 3.6 32.8 1.0 O2 A:NO2143 3.7 38.7 1.0 CG A:HIS87 4.2 37.0 1.0 ND1 A:HIS87 4.3 36.3 1.0 NE2 A:HIS58 4.3 39.0 1.0 C3C A:NTE142 4.3 35.4 1.0 C3B A:NTE142 4.4 35.1 1.0 C2D A:NTE142 4.4 39.5 1.0 C2C A:NTE142 4.4 33.2 1.0 C3D A:NTE142 4.4 43.6 1.0 C2A A:NTE142 4.4 37.4 1.0 C3A A:NTE142 4.4 37.5 1.0 C2B A:NTE142 4.4 37.7 1.0 CE1 A:HIS58 4.7 41.1 1.0 CG2 A:VAL62 4.9 33.4 1.0

Iron binding site 2 out of 3 in the R-State Human Hemoglobin: Nitriheme Modified


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of R-State Human Hemoglobin: Nitriheme Modified within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:55.3 occ:0.60 FE B:NTE147 0.0 55.3 0.6 ND B:NTE147 2.1 57.6 0.6 NA B:NTE147 2.1 56.1 0.6 N B:NTE147 2.1 54.7 0.6 NB B:NTE147 2.1 54.6 0.6 NE2 B:HIS92 2.2 64.3 1.0 CD2 B:HIS92 2.9 68.7 1.0 C1D B:NTE147 3.1 57.1 0.6 C4A B:NTE147 3.1 56.8 0.6 C4D B:NTE147 3.1 57.8 0.6 C4C B:NTE147 3.1 54.5 0.6 C1B B:NTE147 3.1 52.9 0.6 C1C B:NTE147 3.1 53.4 0.6 C1A B:NTE147 3.1 55.7 0.6 C4B B:NTE147 3.1 51.3 0.6 CE1 B:HIS92 3.3 70.7 1.0 CHD B:NTE147 3.5 55.2 0.6 CHA B:NTE147 3.5 55.8 0.6 CHB B:NTE147 3.5 56.1 0.6 CHC B:NTE147 3.6 47.6 0.6 CG B:HIS92 4.1 74.1 1.0 ND1 B:HIS92 4.3 74.0 1.0 C2D B:NTE147 4.4 59.2 0.6 C3A B:NTE147 4.4 55.5 0.6 C3D B:NTE147 4.4 57.1 0.6 C3C B:NTE147 4.4 55.3 0.6 NE2 B:HIS63 4.4 77.3 1.0 C3B B:NTE147 4.4 49.3 0.6 C2C B:NTE147 4.4 49.9 0.6 C2A B:NTE147 4.4 57.5 0.6 C2B B:NTE147 4.4 55.0 0.6 CG2 B:VAL67 4.6 56.3 1.0 FE B:NTE147 4.6 61.3 0.4

Iron binding site 3 out of 3 in the R-State Human Hemoglobin: Nitriheme Modified


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of R-State Human Hemoglobin: Nitriheme Modified within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:61.3 occ:0.40 FE B:NTE147 0.0 61.3 0.4 CHA B:NTE147 1.5 55.8 0.6 C1A B:NTE147 1.6 55.7 0.6 C2A B:NTE147 1.6 57.5 0.6 CBA B:NTE147 1.7 60.2 0.6 CAA B:NTE147 1.9 54.8 0.6 NA B:NTE147 2.9 56.1 0.6 C3A B:NTE147 3.0 55.5 0.6 C4D B:NTE147 3.0 57.8 0.6 O2D B:NTE147 3.1 60.0 0.6 CGA B:NTE147 3.2 56.1 0.6 CE1 B:HIS63 3.3 73.4 1.0 NE2 B:HIS63 3.5 77.3 1.0 C4A B:NTE147 3.5 56.8 0.6 CBD B:NTE147 3.5 62.8 0.6 CGD B:NTE147 3.7 59.8 0.6 O2A B:NTE147 3.7 53.3 0.6 CD2 B:LEU91 3.8 66.0 1.0 C3D B:NTE147 3.9 57.1 0.6 ND B:NTE147 4.0 57.6 0.6 O1A B:NTE147 4.1 47.9 0.6 CAD B:NTE147 4.1 54.9 0.6 CMA B:NTE147 4.2 56.1 0.6 NE2 B:HIS92 4.5 64.3 1.0 ND1 B:HIS63 4.5 70.6 1.0 FE B:NTE147 4.6 55.3 0.6 CD2 B:LEU88 4.6 66.9 1.0 CE1 B:HIS92 4.6 70.7 1.0 CD2 B:HIS63 4.8 75.2 1.0 O1D B:NTE147 4.9 53.6 0.6 CHB B:NTE147 5.0 56.1 0.6

J.Yi, L.M.Thomas, F.N.Musayev, M.K.Safo, G.B.Richter-Addo. Crystallographic Trapping of Heme Loss Intermediates During the Nitrite-Induced Degradation of Human Hemoglobin. Biochemistry V. 50 8323 2011.
ISSN: ISSN 0006-2960
PubMed: 21863786
DOI: 10.1021/BI2009322