Iron in PDB 1cls: Cross-Linked Human Hemoglobin Deoxy

The structure of Cross-Linked Human Hemoglobin Deoxy, PDB code: 1cls was solved by X.Ji, C.Fronticelli, E.Bucci, G.L.Gilliland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.800, 82.470, 53.300, 90.00, 99.24, 90.00
R / Rfree (%)	16.8 / n/a

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

Iron binding site 1 out of 4 in the Cross-Linked Human Hemoglobin Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cross-Linked Human Hemoglobin Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:15.7 occ:1.00 FE A:HEM142 0.0 15.7 1.0 NE2 A:HIS87 1.9 11.7 1.0 NA A:HEM142 2.0 16.2 1.0 ND A:HEM142 2.0 15.7 1.0 NC A:HEM142 2.1 15.5 1.0 NB A:HEM142 2.1 15.9 1.0 O A:O143 2.1 14.5 1.0 CE1 A:HIS87 2.8 12.9 1.0 C1A A:HEM142 3.0 16.6 1.0 CD2 A:HIS87 3.0 12.8 1.0 C4D A:HEM142 3.0 15.6 1.0 C4A A:HEM142 3.0 16.6 1.0 C4B A:HEM142 3.1 15.9 1.0 C1D A:HEM142 3.1 15.1 1.0 C1B A:HEM142 3.1 15.9 1.0 C1C A:HEM142 3.1 15.5 1.0 C4C A:HEM142 3.1 15.5 1.0 CHA A:HEM142 3.3 15.8 1.0 CHC A:HEM142 3.4 15.8 1.0 CHB A:HEM142 3.4 16.5 1.0 CHD A:HEM142 3.5 15.5 1.0 ND1 A:HIS87 4.0 13.0 1.0 CG A:HIS87 4.1 13.4 1.0 C2A A:HEM142 4.2 17.4 1.0 C3D A:HEM142 4.2 15.7 1.0 C3A A:HEM142 4.3 17.0 1.0 C3B A:HEM142 4.3 16.3 1.0 C2B A:HEM142 4.3 16.1 1.0 C2D A:HEM142 4.3 15.1 1.0 C2C A:HEM142 4.3 15.7 1.0 C3C A:HEM142 4.3 15.6 1.0 NE2 A:HIS58 4.4 17.1 1.0 CD1 A:LEU91 4.6 16.0 1.0 CE1 A:HIS58 4.6 17.3 1.0

Iron binding site 2 out of 4 in the Cross-Linked Human Hemoglobin Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cross-Linked Human Hemoglobin Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe148 b:13.6 occ:1.00 FE B:HEM148 0.0 13.6 1.0 NC B:HEM148 2.0 12.6 1.0 ND B:HEM148 2.0 13.9 1.0 NA B:HEM148 2.1 15.1 1.0 NB B:HEM148 2.1 13.9 1.0 NE2 B:HIS92 2.2 11.7 1.0 C1C B:HEM148 3.0 12.5 1.0 C4C B:HEM148 3.0 12.0 1.0 C4D B:HEM148 3.1 14.7 1.0 C1D B:HEM148 3.1 13.4 1.0 C4B B:HEM148 3.1 14.3 1.0 C4A B:HEM148 3.1 16.0 1.0 C1A B:HEM148 3.1 15.7 1.0 CD2 B:HIS92 3.1 11.2 1.0 C1B B:HEM148 3.1 14.5 1.0 CE1 B:HIS92 3.3 11.7 1.0 CHC B:HEM148 3.4 13.6 1.0 CHA B:HEM148 3.4 15.1 1.0 CHD B:HEM148 3.5 12.9 1.0 CHB B:HEM148 3.6 15.3 1.0 CG2 B:VAL67 4.1 19.1 1.0 NE2 B:HIS63 4.1 16.0 1.0 C2C B:HEM148 4.2 12.6 1.0 C3D B:HEM148 4.3 14.4 1.0 C3C B:HEM148 4.3 12.0 1.0 CG B:HIS92 4.3 12.1 1.0 C2A B:HEM148 4.3 16.9 1.0 C2D B:HEM148 4.3 14.0 1.0 ND1 B:HIS92 4.3 11.0 1.0 C3A B:HEM148 4.3 16.7 1.0 C3B B:HEM148 4.3 15.0 1.0 C2B B:HEM148 4.4 14.7 1.0 CE1 B:HIS63 4.5 17.0 1.0 CD1 B:LEU96 5.0 13.9 1.0

Iron binding site 3 out of 4 in the Cross-Linked Human Hemoglobin Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Cross-Linked Human Hemoglobin Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:16.6 occ:1.00 FE C:HEM142 0.0 16.6 1.0 NA C:HEM142 2.0 18.1 1.0 NC C:HEM142 2.0 16.0 1.0 NB C:HEM142 2.0 17.7 1.0 ND C:HEM142 2.0 16.7 1.0 O C:O143 2.1 17.8 1.0 NE2 C:HIS87 2.2 14.3 1.0 C1A C:HEM142 3.0 18.0 1.0 C1C C:HEM142 3.0 15.6 1.0 C4A C:HEM142 3.1 18.5 1.0 C4D C:HEM142 3.1 16.1 1.0 C4B C:HEM142 3.1 16.6 1.0 C4C C:HEM142 3.1 15.6 1.0 C1B C:HEM142 3.1 18.1 1.0 C1D C:HEM142 3.1 15.5 1.0 CD2 C:HIS87 3.2 14.3 1.0 CE1 C:HIS87 3.2 13.6 1.0 CHC C:HEM142 3.4 16.1 1.0 CHA C:HEM142 3.4 17.1 1.0 CHB C:HEM142 3.4 18.6 1.0 CHD C:HEM142 3.5 15.7 1.0 C2A C:HEM142 4.2 19.6 1.0 NE2 C:HIS58 4.3 14.9 1.0 C2C C:HEM142 4.3 15.7 1.0 C3D C:HEM142 4.3 16.4 1.0 C3A C:HEM142 4.3 18.7 1.0 ND1 C:HIS87 4.3 14.3 1.0 C3B C:HEM142 4.3 17.7 1.0 C3C C:HEM142 4.3 15.4 1.0 CG C:HIS87 4.3 14.2 1.0 C2D C:HEM142 4.3 15.8 1.0 C2B C:HEM142 4.3 17.7 1.0 CE1 C:HIS58 4.7 14.2 1.0 CD1 C:LEU91 4.8 15.2 1.0

Iron binding site 4 out of 4 in the Cross-Linked Human Hemoglobin Deoxy


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Cross-Linked Human Hemoglobin Deoxy within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe148 b:15.4 occ:1.00 FE D:HEM148 0.0 15.4 1.0 NC D:HEM148 2.0 15.7 1.0 ND D:HEM148 2.0 16.9 1.0 NA D:HEM148 2.0 15.8 1.0 NB D:HEM148 2.0 15.4 1.0 NE2 D:HIS92 2.1 6.5 1.0 CD2 D:HIS92 3.0 7.8 1.0 C1C D:HEM148 3.0 15.7 1.0 C4B D:HEM148 3.1 15.9 1.0 C1A D:HEM148 3.1 16.8 1.0 C4D D:HEM148 3.1 18.1 1.0 C4C D:HEM148 3.1 16.4 1.0 C1D D:HEM148 3.1 17.4 1.0 C1B D:HEM148 3.1 15.7 1.0 C4A D:HEM148 3.1 15.9 1.0 CE1 D:HIS92 3.1 7.4 1.0 CHC D:HEM148 3.4 15.7 1.0 CHA D:HEM148 3.4 17.2 1.0 CHD D:HEM148 3.5 16.9 1.0 CHB D:HEM148 3.5 15.6 1.0 ND1 D:HIS92 4.2 8.6 1.0 CG D:HIS92 4.2 8.1 1.0 C2C D:HEM148 4.3 16.3 1.0 C3B D:HEM148 4.3 15.9 1.0 C3D D:HEM148 4.3 18.9 1.0 C3C D:HEM148 4.3 16.4 1.0 C2D D:HEM148 4.3 18.2 1.0 C2B D:HEM148 4.3 15.4 1.0 C2A D:HEM148 4.3 17.8 1.0 C3A D:HEM148 4.3 16.6 1.0 NE2 D:HIS63 4.4 19.6 1.0 CG2 D:VAL67 4.5 23.5 1.0 CE1 D:HIS63 4.8 20.5 1.0 CD1 D:LEU96 5.0 12.8 1.0

E.Bucci, A.Razynska, H.Kwansa, Z.Gryczynski, J.H.Collins, C.Fronticelli, R.Unger, M.Braxenthaler, J.Moult, X.Ji, G.Gilliland. Positive and Negative Cooperativities at Subsequent Steps of Oxygenation Regulate the Allosteric Behavior of Multistate Sebacylhemoglobin. Biochemistry V. 35 3418 1996.
ISSN: ISSN 0006-2960
PubMed: 8639491
DOI: 10.1021/BI952446B