Iron in PDB 1gbu: Deoxy (Beta-(C93A,C112G)) Human Hemoglobin

The structure of Deoxy (Beta-(C93A,C112G)) Human Hemoglobin, PDB code: 1gbu was solved by G.B.Vasquez, X.Ji, C.Fronticelli, G.L.Gilliland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.020, 82.940, 53.830, 90.00, 99.16, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Iron atom in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin (pdb code 1gbu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin, PDB code: 1gbu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxy (Beta-(C93A,C112G)) Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:15.6 occ:1.00 FE A:HEM142 0.0 15.6 1.0 NE2 A:HIS87 1.8 8.3 1.0 ND A:HEM142 2.0 14.0 1.0 NA A:HEM142 2.1 15.2 1.0 NB A:HEM142 2.1 14.8 1.0 NC A:HEM142 2.1 14.4 1.0 CE1 A:HIS87 2.8 10.6 1.0 CD2 A:HIS87 2.9 10.3 1.0 C4B A:HEM142 3.1 16.0 1.0 C4D A:HEM142 3.1 13.6 1.0 C1A A:HEM142 3.1 16.3 1.0 C1D A:HEM142 3.1 13.2 1.0 C1B A:HEM142 3.1 15.0 1.0 C1C A:HEM142 3.1 15.0 1.0 C4A A:HEM142 3.1 15.6 1.0 C4C A:HEM142 3.1 13.4 1.0 CHA A:HEM142 3.4 15.1 1.0 CHC A:HEM142 3.4 15.5 1.0 CHB A:HEM142 3.5 15.4 1.0 O A:HOH149 3.5 24.0 1.0 CHD A:HEM142 3.5 13.3 1.0 ND1 A:HIS87 3.9 12.4 1.0 CG A:HIS87 4.0 8.9 1.0 C3D A:HEM142 4.3 14.3 1.0 C3B A:HEM142 4.3 15.0 1.0 C2A A:HEM142 4.3 16.5 1.0 C2B A:HEM142 4.3 15.6 1.0 C2D A:HEM142 4.3 13.8 1.0 C2C A:HEM142 4.3 13.6 1.0 C3A A:HEM142 4.4 16.6 1.0 C3C A:HEM142 4.4 12.7 1.0 CE1 A:HIS58 4.4 22.6 1.0 CD1 A:LEU91 4.5 15.9 1.0 NE2 A:HIS58 4.5 19.5 1.0

Iron binding site 2 out of 4 in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxy (Beta-(C93A,C112G)) Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:17.8 occ:1.00 FE B:HEM148 0.0 17.8 1.0 NC B:HEM148 2.0 17.2 1.0 NB B:HEM148 2.0 15.9 1.0 NA B:HEM148 2.0 18.1 1.0 ND B:HEM148 2.1 17.8 1.0 NE2 B:HIS92 2.2 11.7 1.0 C1C B:HEM148 3.0 17.3 1.0 C4B B:HEM148 3.0 17.1 1.0 C1B B:HEM148 3.1 16.3 1.0 C4C B:HEM148 3.1 16.9 1.0 C1D B:HEM148 3.1 16.9 1.0 C4A B:HEM148 3.1 17.8 1.0 C1A B:HEM148 3.1 18.9 1.0 C4D B:HEM148 3.1 18.1 1.0 CE1 B:HIS92 3.2 11.8 1.0 CD2 B:HIS92 3.2 12.3 1.0 CHC B:HEM148 3.3 16.4 1.0 CHD B:HEM148 3.5 16.9 1.0 CHA B:HEM148 3.5 18.3 1.0 CHB B:HEM148 3.5 17.2 1.0 NE2 B:HIS63 4.1 23.6 1.0 CG2 B:VAL67 4.1 20.9 1.0 C2C B:HEM148 4.2 16.8 1.0 C3B B:HEM148 4.3 17.1 1.0 C3C B:HEM148 4.3 16.4 1.0 C3D B:HEM148 4.3 17.5 1.0 C2B B:HEM148 4.3 17.0 1.0 C2A B:HEM148 4.3 19.9 1.0 ND1 B:HIS92 4.3 13.1 1.0 C2D B:HEM148 4.3 17.2 1.0 C3A B:HEM148 4.3 18.7 1.0 CG B:HIS92 4.4 12.8 1.0 CE1 B:HIS63 4.4 23.4 1.0 CD1 B:LEU96 4.9 17.1 1.0

Iron binding site 3 out of 4 in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxy (Beta-(C93A,C112G)) Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:15.8 occ:1.00 FE C:HEM142 0.0 15.8 1.0 NC C:HEM142 2.0 13.5 1.0 NA C:HEM142 2.0 15.4 1.0 ND C:HEM142 2.0 13.7 1.0 NB C:HEM142 2.1 14.7 1.0 NE2 C:HIS87 2.1 8.9 1.0 C1C C:HEM142 3.0 13.0 1.0 C1A C:HEM142 3.1 15.7 1.0 C1D C:HEM142 3.1 12.8 1.0 CE1 C:HIS87 3.1 10.9 1.0 C4D C:HEM142 3.1 13.5 1.0 C4C C:HEM142 3.1 12.1 1.0 C4B C:HEM142 3.1 13.7 1.0 C1B C:HEM142 3.1 13.3 1.0 CD2 C:HIS87 3.1 13.1 1.0 C4A C:HEM142 3.1 15.4 1.0 CHC C:HEM142 3.4 13.9 1.0 CHA C:HEM142 3.4 14.9 1.0 O C:HOH159 3.5 27.7 1.0 CHD C:HEM142 3.5 12.9 1.0 CHB C:HEM142 3.5 15.5 1.0 ND1 C:HIS87 4.2 12.3 1.0 CG C:HIS87 4.3 11.8 1.0 C3D C:HEM142 4.3 14.0 1.0 C2C C:HEM142 4.3 12.8 1.0 C2A C:HEM142 4.3 16.5 1.0 C2D C:HEM142 4.3 13.3 1.0 C3B C:HEM142 4.3 13.2 1.0 C3A C:HEM142 4.3 16.1 1.0 C3C C:HEM142 4.3 12.3 1.0 C2B C:HEM142 4.4 13.8 1.0 NE2 C:HIS58 4.4 17.2 1.0 CD1 C:LEU91 4.5 18.8 1.0 CE1 C:HIS58 4.6 19.0 1.0

Iron binding site 4 out of 4 in the Deoxy (Beta-(C93A,C112G)) Human Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxy (Beta-(C93A,C112G)) Human Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:15.1 occ:1.00 FE D:HEM148 0.0 15.1 1.0 NC D:HEM148 2.0 13.5 1.0 NA D:HEM148 2.0 15.8 1.0 ND D:HEM148 2.1 15.1 1.0 NB D:HEM148 2.1 13.6 1.0 NE2 D:HIS92 2.2 7.8 1.0 C1C D:HEM148 3.0 13.4 1.0 C4D D:HEM148 3.1 15.4 1.0 C4C D:HEM148 3.1 13.5 1.0 C1A D:HEM148 3.1 17.4 1.0 C4B D:HEM148 3.1 13.5 1.0 C1D D:HEM148 3.1 14.2 1.0 C1B D:HEM148 3.1 12.9 1.0 C4A D:HEM148 3.1 15.9 1.0 CE1 D:HIS92 3.1 7.8 1.0 CD2 D:HIS92 3.3 6.9 1.0 CHA D:HEM148 3.3 15.6 1.0 CHC D:HEM148 3.4 13.5 1.0 CHB D:HEM148 3.5 15.0 1.0 CHD D:HEM148 3.5 13.8 1.0 CG2 D:VAL67 4.1 18.9 1.0 NE2 D:HIS63 4.2 18.7 1.0 C2C D:HEM148 4.3 13.3 1.0 C2A D:HEM148 4.3 18.4 1.0 C3D D:HEM148 4.3 15.8 1.0 C3C D:HEM148 4.3 13.2 1.0 C3B D:HEM148 4.3 13.6 1.0 C3A D:HEM148 4.3 17.9 1.0 C2D D:HEM148 4.3 15.1 1.0 ND1 D:HIS92 4.3 10.1 1.0 C2B D:HEM148 4.3 13.4 1.0 CG D:HIS92 4.4 6.8 1.0 CE1 D:HIS63 4.7 20.1 1.0 CD1 D:LEU96 5.0 10.7 1.0

G.B.Vasquez, M.Karavitis, X.Ji, I.Pechik, W.S.Brinigar, G.L.Gilliland, C.Fronticelli. Cysteines BETA93 and BETA112 As Probes of Conformational and Functional Events at the Human Hemoglobin Subunit Interfaces. Biophys.J. V. 76 88 1999.
ISSN: ISSN 0006-3495
PubMed: 9876125