Iron in PDB 1shr: Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution

The structure of Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution, PDB code: 1shr 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)	14.89 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.449, 83.990, 62.688, 90.00, 99.86, 90.00
R / Rfree (%)	16.7 / 19.5

The binding sites of Iron atom in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution (pdb code 1shr). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 7 binding sites of Iron where determined in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution, PDB code: 1shr:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7;

Iron binding site 1 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A 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 Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe803 b:21.4 occ:1.00 O A:HOH1143 1.9 21.1 1.0 N A:MET76 2.2 19.1 1.0 CB A:MET76 2.3 17.5 1.0 CD A:PRO77 2.3 17.1 1.0 CA A:MET76 2.6 17.7 1.0 O A:HOH1248 2.8 37.0 1.0 CG A:MET76 3.0 18.1 1.0 N A:PRO77 3.0 17.8 1.0 C A:MET76 3.2 16.7 1.0 C A:ASP75 3.4 22.0 1.0 CG A:PRO77 3.5 18.0 1.0 CA A:ASP75 4.0 24.7 1.0 CE A:MET76 4.0 21.1 1.0 N A:ASP75 4.1 23.6 1.0 SD A:MET76 4.2 22.1 1.0 O A:ASP75 4.4 20.8 1.0 CA A:PRO77 4.4 17.8 1.0 O A:VAL73 4.4 19.5 1.0 O A:MET76 4.4 15.2 1.0 CG2 A:VAL135 4.6 15.2 1.0 CB A:PRO77 4.6 17.7 1.0 C A:ASP74 4.6 23.9 1.0 O A:HOH1704 4.6 32.1 1.0 O A:HOH1672 4.7 48.8 1.0 O A:HIS72 4.8 16.1 1.0 C A:VAL73 5.0 19.6 1.0 O A:ASP74 5.0 26.2 1.0

Iron binding site 2 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A 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 Ferrocyanide Bound Human Hemoglobin A2 at 1.88A 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 16.6 1.0 NC A:HEM142 2.0 14.5 1.0 NA A:HEM142 2.1 14.9 1.0 NB A:HEM142 2.1 13.6 1.0 NE2 A:HIS87 2.2 12.2 1.0 C A:CYN143 2.4 16.6 1.0 C1D A:HEM142 3.0 16.5 1.0 C4D A:HEM142 3.0 15.0 1.0 C4C A:HEM142 3.0 15.4 1.0 C1C A:HEM142 3.1 15.4 1.0 C1A A:HEM142 3.1 16.3 1.0 C4B A:HEM142 3.1 14.6 1.0 C4A A:HEM142 3.1 14.3 1.0 C1B A:HEM142 3.1 14.0 1.0 CD2 A:HIS87 3.2 13.1 1.0 CE1 A:HIS87 3.2 15.8 1.0 CHD A:HEM142 3.4 15.8 1.0 CHA A:HEM142 3.4 16.7 1.0 CHC A:HEM142 3.4 13.3 1.0 N A:CYN143 3.4 23.2 1.0 CHB A:HEM142 3.5 13.0 1.0 C2D A:HEM142 4.3 17.0 1.0 C3D A:HEM142 4.3 16.0 1.0 C3C A:HEM142 4.3 14.9 1.0 C2C A:HEM142 4.3 15.1 1.0 ND1 A:HIS87 4.3 13.9 1.0 CG A:HIS87 4.3 14.5 1.0 C2A A:HEM142 4.3 15.5 1.0 C3A A:HEM142 4.3 16.2 1.0 C3B A:HEM142 4.3 14.0 1.0 C2B A:HEM142 4.3 14.1 1.0 NE2 A:HIS58 4.5 20.8 1.0

Iron binding site 3 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A 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 Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe801 b:14.2 occ:1.00 N B:CYN809 1.9 18.5 1.0 ND1 B:HIS146 2.1 20.1 1.0 NE2 D:HIS146 2.1 18.7 1.0 ND1 B:HIS143 2.1 20.6 1.0 C B:CYN809 2.9 17.2 1.0 CD2 D:HIS146 2.9 20.0 1.0 CE1 B:HIS143 2.9 20.5 1.0 CE1 B:HIS146 3.0 22.2 1.0 CG B:HIS146 3.1 24.0 1.0 CE1 D:HIS146 3.2 20.3 1.0 CG B:HIS143 3.3 21.2 1.0 CB B:HIS146 3.4 24.2 1.0 CB B:HIS143 3.7 19.6 1.0 CA B:HIS143 3.8 19.6 1.0 O D:HOH1057 4.0 25.9 1.0 O D:LYS144 4.1 20.3 1.0 NE2 B:HIS143 4.1 20.9 1.0 CG D:HIS146 4.1 19.6 1.0 NE2 B:HIS146 4.1 20.4 1.0 CD2 B:HIS146 4.2 21.8 1.0 ND1 D:HIS146 4.2 19.4 1.0 CD2 B:HIS143 4.3 20.1 1.0 O B:HIS143 4.4 19.9 1.0 C B:HIS143 4.6 20.6 1.0 O B:ASN139 4.8 12.3 1.0 N B:HIS143 4.8 17.9 1.0 C D:CYN807 4.9 19.6 1.0 C B:CYN804 4.9 18.4 1.0 CA B:HIS146 4.9 26.6 1.0

Iron binding site 4 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A 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 Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe347 b:0.0 occ:1.00 FE B:HEM347 0.0 0.0 1.0 ND B:HEM347 2.0 15.4 1.0 NC B:HEM347 2.0 13.6 1.0 NA B:HEM347 2.1 15.0 1.0 NB B:HEM347 2.1 14.2 1.0 NE2 B:HIS92 2.2 14.2 1.0 C B:CYN348 2.4 12.7 1.0 C1D B:HEM347 3.0 17.4 1.0 C4D B:HEM347 3.0 19.2 1.0 C4C B:HEM347 3.1 14.7 1.0 C1C B:HEM347 3.1 16.5 1.0 C4B B:HEM347 3.1 13.1 1.0 C1A B:HEM347 3.1 17.0 1.0 C4A B:HEM347 3.1 16.8 1.0 CD2 B:HIS92 3.1 15.4 1.0 C1B B:HEM347 3.1 13.3 1.0 CE1 B:HIS92 3.2 15.2 1.0 CHD B:HEM347 3.4 16.2 1.0 CHA B:HEM347 3.4 16.7 1.0 CHC B:HEM347 3.4 13.4 1.0 CHB B:HEM347 3.5 15.9 1.0 N B:CYN348 3.5 21.1 1.0 C2D B:HEM347 4.2 17.4 1.0 C3D B:HEM347 4.3 19.2 1.0 C2C B:HEM347 4.3 15.5 1.0 CG B:HIS92 4.3 16.1 1.0 C3C B:HEM347 4.3 16.4 1.0 C2A B:HEM347 4.3 16.4 1.0 ND1 B:HIS92 4.3 15.8 1.0 C3B B:HEM347 4.3 14.6 1.0 C3A B:HEM347 4.3 16.2 1.0 C2B B:HEM347 4.3 14.4 1.0 NE2 B:HIS63 4.4 16.6 1.0

Iron binding site 5 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe542 b:0.0 occ:1.00 FE C:HEM542 0.0 0.0 1.0 ND C:HEM542 2.0 13.4 1.0 NC C:HEM542 2.0 14.1 1.0 NA C:HEM542 2.1 14.3 1.0 NB C:HEM542 2.1 12.2 1.0 NE2 C:HIS87 2.2 12.6 1.0 C C:CYN543 2.4 17.5 1.0 C1D C:HEM542 3.0 15.0 1.0 C4C C:HEM542 3.0 14.2 1.0 C4D C:HEM542 3.0 16.2 1.0 C1C C:HEM542 3.1 13.5 1.0 C4A C:HEM542 3.1 14.3 1.0 C1A C:HEM542 3.1 14.6 1.0 C1B C:HEM542 3.1 15.0 1.0 C4B C:HEM542 3.1 13.9 1.0 CE1 C:HIS87 3.2 14.9 1.0 CD2 C:HIS87 3.2 12.9 1.0 CHD C:HEM542 3.4 14.2 1.0 CHA C:HEM542 3.4 13.7 1.0 CHB C:HEM542 3.5 13.6 1.0 CHC C:HEM542 3.5 13.6 1.0 N C:CYN543 3.5 22.1 1.0 C2D C:HEM542 4.2 15.6 1.0 C3D C:HEM542 4.3 14.3 1.0 C3C C:HEM542 4.3 13.9 1.0 ND1 C:HIS87 4.3 13.5 1.0 C2C C:HEM542 4.3 13.8 1.0 C2A C:HEM542 4.3 16.2 1.0 C3A C:HEM542 4.3 15.1 1.0 C2B C:HEM542 4.3 12.1 1.0 C3B C:HEM542 4.3 13.2 1.0 CG C:HIS87 4.4 14.5 1.0 NE2 C:HIS58 4.5 18.9 1.0

Iron binding site 6 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe802 b:16.4 occ:1.00 NE2 D:HIS143 1.9 24.2 1.0 N D:CYN808 2.0 15.7 1.0 CE1 D:HIS143 2.9 26.3 1.0 CD2 D:HIS143 2.9 23.9 1.0 C D:CYN808 3.0 17.7 1.0 CB D:TYR145 4.0 21.2 1.0 ND1 D:HIS143 4.0 24.2 1.0 CG D:HIS143 4.1 24.7 1.0 CD D:LYS82 4.5 30.0 1.0 CG D:TYR145 4.6 22.2 1.0 C D:CYN806 4.6 23.4 1.0 CB D:LYS82 4.6 21.6 1.0 CD1 D:TYR145 4.6 23.8 1.0 N D:CYN806 4.8 24.6 1.0

Iron binding site 7 out of 7 in the Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Ferrocyanide Bound Human Hemoglobin A2 at 1.88A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe747 b:0.0 occ:1.00 FE D:HEM747 0.0 0.0 1.0 ND D:HEM747 2.0 16.2 1.0 NC D:HEM747 2.0 16.5 1.0 NA D:HEM747 2.1 13.7 1.0 NB D:HEM747 2.1 15.6 1.0 NE2 D:HIS92 2.2 16.4 1.0 C D:CYN748 2.4 11.6 1.0 C1D D:HEM747 3.0 17.3 1.0 C4D D:HEM747 3.0 16.5 1.0 C4C D:HEM747 3.1 16.5 1.0 C1C D:HEM747 3.1 15.7 1.0 C1A D:HEM747 3.1 16.1 1.0 C4B D:HEM747 3.1 17.9 1.0 CD2 D:HIS92 3.1 16.7 1.0 C4A D:HEM747 3.1 16.1 1.0 C1B D:HEM747 3.1 16.0 1.0 CE1 D:HIS92 3.2 16.8 1.0 CHD D:HEM747 3.4 16.4 1.0 CHA D:HEM747 3.4 13.8 1.0 CHC D:HEM747 3.4 15.1 1.0 N D:CYN748 3.5 19.6 1.0 CHB D:HEM747 3.5 16.7 1.0 C2D D:HEM747 4.3 15.1 1.0 CG D:HIS92 4.3 16.3 1.0 C3D D:HEM747 4.3 16.4 1.0 ND1 D:HIS92 4.3 15.1 1.0 C2C D:HEM747 4.3 16.2 1.0 C3C D:HEM747 4.3 17.1 1.0 C2A D:HEM747 4.3 17.0 1.0 C3A D:HEM747 4.3 17.1 1.0 C3B D:HEM747 4.3 17.9 1.0 C2B D:HEM747 4.4 17.5 1.0 NE2 D:HIS63 4.4 17.2 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