Iron in PDB 1si4: Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution

The structure of Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution, PDB code: 1si4 was solved by U.Sen, J.Dasgupta, D.Choudhury, P.Datta, A.Chakrabarti, S.B.Chakrabarty, A.Chakrabarty, J.K.Dattagupta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.96 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.450, 88.186, 104.595, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 25.8

The binding sites of Iron atom in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution (pdb code 1si4). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution, PDB code: 1si4:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe142 b:0.0 occ:1.00 FE A:HEM142 0.0 0.0 1.0 ND A:HEM142 2.0 34.6 1.0 NC A:HEM142 2.0 34.6 1.0 NB A:HEM142 2.1 34.6 1.0 NA A:HEM142 2.1 34.6 1.0 NE2 A:HIS87 2.1 27.6 1.0 C A:CYN143 2.3 19.6 1.0 CD2 A:HIS87 3.0 28.7 1.0 C1D A:HEM142 3.0 45.1 1.0 C4D A:HEM142 3.0 45.5 1.0 C4C A:HEM142 3.1 43.8 1.0 N A:CYN143 3.1 26.4 1.0 C1C A:HEM142 3.1 42.5 1.0 C4B A:HEM142 3.1 45.1 1.0 C1B A:HEM142 3.1 45.6 1.0 C4A A:HEM142 3.1 44.6 1.0 C1A A:HEM142 3.1 45.9 1.0 CE1 A:HIS87 3.2 27.8 1.0 CHD A:HEM142 3.4 44.4 1.0 CHC A:HEM142 3.5 43.3 1.0 CHA A:HEM142 3.5 45.4 1.0 CHB A:HEM142 3.5 44.9 1.0 CG A:HIS87 4.2 28.1 1.0 ND1 A:HIS87 4.2 29.8 1.0 C2D A:HEM142 4.2 44.0 1.0 C3D A:HEM142 4.3 44.3 1.0 C3C A:HEM142 4.3 41.9 1.0 C2C A:HEM142 4.3 43.2 1.0 C2B A:HEM142 4.3 45.4 1.0 NE2 A:HIS58 4.3 32.1 1.0 C3A A:HEM142 4.3 45.4 1.0 C3B A:HEM142 4.3 44.5 1.0 C2A A:HEM142 4.3 46.1 1.0 CG2 A:VAL62 4.6 34.1 1.0 CE1 A:HIS58 4.8 34.0 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe147 b:0.0 occ:1.00 FE B:HEM147 0.0 0.0 1.0 ND B:HEM147 2.0 34.6 1.0 NC B:HEM147 2.0 34.6 1.0 C B:CYN148 2.0 14.4 1.0 NA B:HEM147 2.0 34.6 1.0 NB B:HEM147 2.1 34.6 1.0 NE2 B:HIS92 2.3 21.5 1.0 N B:CYN148 2.9 20.3 1.0 C1D B:HEM147 3.0 27.5 1.0 C4C B:HEM147 3.0 26.4 1.0 C4D B:HEM147 3.0 26.0 1.0 C1C B:HEM147 3.1 24.3 1.0 C1A B:HEM147 3.1 26.9 1.0 C4A B:HEM147 3.1 24.3 1.0 C4B B:HEM147 3.1 25.2 1.0 C1B B:HEM147 3.1 23.4 1.0 CD2 B:HIS92 3.2 19.9 1.0 CHD B:HEM147 3.4 27.2 1.0 CE1 B:HIS92 3.4 19.6 1.0 CHA B:HEM147 3.4 25.4 1.0 CHC B:HEM147 3.4 25.2 1.0 CHB B:HEM147 3.4 23.1 1.0 C2D B:HEM147 4.2 26.5 1.0 C3D B:HEM147 4.3 27.5 1.0 C3C B:HEM147 4.3 27.1 1.0 C2C B:HEM147 4.3 26.1 1.0 C3A B:HEM147 4.3 25.7 1.0 C2A B:HEM147 4.3 27.6 1.0 C2B B:HEM147 4.3 24.6 1.0 C3B B:HEM147 4.3 24.6 1.0 NE2 B:HIS63 4.3 24.9 1.0 CG B:HIS92 4.4 20.2 1.0 ND1 B:HIS92 4.4 18.3 1.0 CG2 B:VAL67 4.7 14.8 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe142 b:0.0 occ:1.00 FE C:HEM142 0.0 0.0 1.0 ND C:HEM142 2.0 34.6 1.0 NC C:HEM142 2.0 34.6 1.0 NA C:HEM142 2.0 34.6 1.0 NB C:HEM142 2.0 34.6 1.0 C C:CYN143 2.2 17.8 1.0 NE2 C:HIS87 2.2 33.4 1.0 C1D C:HEM142 3.0 36.1 1.0 C4D C:HEM142 3.0 38.6 1.0 C4C C:HEM142 3.0 33.8 1.0 C4B C:HEM142 3.0 33.9 1.0 C1C C:HEM142 3.0 31.1 1.0 C1A C:HEM142 3.1 39.4 1.0 C1B C:HEM142 3.1 35.0 1.0 C4A C:HEM142 3.1 39.7 1.0 CD2 C:HIS87 3.2 31.2 1.0 CE1 C:HIS87 3.2 32.8 1.0 N C:CYN143 3.3 21.7 1.0 CHD C:HEM142 3.4 35.0 1.0 CHA C:HEM142 3.4 38.1 1.0 CHC C:HEM142 3.4 31.4 1.0 CHB C:HEM142 3.5 37.0 1.0 C3D C:HEM142 4.2 38.7 1.0 C2D C:HEM142 4.2 37.8 1.0 C2C C:HEM142 4.3 32.6 1.0 C3C C:HEM142 4.3 33.4 1.0 C3B C:HEM142 4.3 33.8 1.0 C2A C:HEM142 4.3 41.3 1.0 C2B C:HEM142 4.3 34.1 1.0 C3A C:HEM142 4.3 41.6 1.0 ND1 C:HIS87 4.3 32.9 1.0 CG C:HIS87 4.4 30.6 1.0 NE2 C:HIS58 4.5 29.8 1.0 CE1 C:HIS58 4.9 29.1 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Human Hemoglobin A2 (in R2 State) at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe147 b:0.0 occ:1.00 FE D:HEM147 0.0 0.0 1.0 ND D:HEM147 2.0 34.6 1.0 NC D:HEM147 2.0 34.6 1.0 NA D:HEM147 2.1 34.6 1.0 NE2 D:HIS92 2.1 24.0 1.0 NB D:HEM147 2.1 34.6 1.0 C D:CYN148 2.2 13.8 1.0 CE1 D:HIS92 3.0 23.7 1.0 C4D D:HEM147 3.0 49.5 1.0 C1D D:HEM147 3.0 47.6 1.0 C1C D:HEM147 3.1 46.8 1.0 C4C D:HEM147 3.1 46.8 1.0 C4B D:HEM147 3.1 46.5 1.0 C1A D:HEM147 3.1 48.0 1.0 CD2 D:HIS92 3.1 23.1 1.0 C4A D:HEM147 3.1 47.2 1.0 C1B D:HEM147 3.1 46.9 1.0 N D:CYN148 3.2 22.1 1.0 CHD D:HEM147 3.4 46.8 1.0 CHA D:HEM147 3.4 47.8 1.0 CHC D:HEM147 3.4 46.9 1.0 CHB D:HEM147 3.5 46.8 1.0 ND1 D:HIS92 4.1 24.0 1.0 CG D:HIS92 4.2 24.9 1.0 C2D D:HEM147 4.3 48.3 1.0 C3D D:HEM147 4.3 49.1 1.0 C2C D:HEM147 4.3 46.2 1.0 C3C D:HEM147 4.3 47.0 1.0 C2A D:HEM147 4.3 47.8 1.0 C3B D:HEM147 4.3 45.9 1.0 C2B D:HEM147 4.3 46.4 1.0 C3A D:HEM147 4.3 47.9 1.0 NE2 D:HIS63 4.5 27.8 1.0

U.Sen, J.Dasgupta, D.Choudhury, P.Datta, A.Chakrabarti, S.B.Chakrabarty, A.Chakrabarty, J.K.Dattagupta. Crystal Structures of HBA2 and Hbe and Modeling of Hemoglobin DELTA4: Interpretation of the Thermal Stability and the Antisickling Effect of HBA2 and Identification of the Ferrocyanide Binding Site in Hb. Biochemistry V. 43 12477 2004.
ISSN: ISSN 0006-2960
PubMed: 15449937
DOI: 10.1021/BI048903I