Iron in PDB 1k0y: X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites

The structure of X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites, PDB code: 1k0y was solved by M.K.Safo, T.Boyiri, J.C.Burnett, R.Danso-Danquah, C.M.Moure, G.S.Joshi, D.J.Abraham, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.00 / 1.87
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.280, 83.790, 53.800, 90.00, 99.33, 90.00
R / Rfree (%)	16.3 / 18.9

The binding sites of Iron atom in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites (pdb code 1k0y). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites, PDB code: 1k0y:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe143 b:17.1 occ:1.00 FE A:HEM143 0.0 17.1 1.0 ND A:HEM143 2.0 16.4 1.0 NA A:HEM143 2.1 18.0 1.0 NB A:HEM143 2.1 16.6 1.0 NC A:HEM143 2.2 14.3 1.0 NE2 A:HIS87 2.2 16.2 1.0 C4D A:HEM143 3.1 17.5 1.0 C1A A:HEM143 3.1 19.4 1.0 C4A A:HEM143 3.1 18.9 1.0 C1D A:HEM143 3.1 15.8 1.0 C1B A:HEM143 3.1 17.8 1.0 CE1 A:HIS87 3.1 14.6 1.0 C4B A:HEM143 3.2 16.5 1.0 C1C A:HEM143 3.2 15.2 1.0 C4C A:HEM143 3.2 15.1 1.0 CD2 A:HIS87 3.3 13.6 1.0 O A:HOH935 3.4 24.2 1.0 CHA A:HEM143 3.4 16.2 1.0 CHB A:HEM143 3.5 18.8 1.0 CHC A:HEM143 3.5 13.1 1.0 CHD A:HEM143 3.5 13.9 1.0 C3D A:HEM143 4.3 18.1 1.0 CD1 A:LEU91 4.3 15.7 1.0 ND1 A:HIS87 4.3 15.7 1.0 C2D A:HEM143 4.3 16.6 1.0 C2A A:HEM143 4.3 20.0 1.0 C3A A:HEM143 4.4 19.2 1.0 C2B A:HEM143 4.4 17.5 1.0 C3B A:HEM143 4.4 17.4 1.0 CG A:HIS87 4.4 15.3 1.0 C2C A:HEM143 4.4 15.5 1.0 C3C A:HEM143 4.5 15.6 1.0 NE2 A:HIS58 4.5 22.3 1.0 CE1 A:HIS58 4.6 22.0 1.0

Iron binding site 2 out of 4 in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe348 b:16.5 occ:1.00 FE B:HEM348 0.0 16.5 1.0 NB B:HEM348 2.1 13.7 1.0 NA B:HEM348 2.1 15.6 1.0 NC B:HEM348 2.1 15.2 1.0 ND B:HEM348 2.1 15.7 1.0 NE2 B:HIS292 2.1 15.2 1.0 C4B B:HEM348 3.1 14.8 1.0 CE1 B:HIS292 3.1 14.8 1.0 C1B B:HEM348 3.1 13.2 1.0 C4A B:HEM348 3.1 14.5 1.0 C1C B:HEM348 3.2 14.1 1.0 C1A B:HEM348 3.2 14.3 1.0 C1D B:HEM348 3.2 14.3 1.0 C4D B:HEM348 3.2 16.2 1.0 C4C B:HEM348 3.2 13.3 1.0 CD2 B:HIS292 3.2 13.0 1.0 CHC B:HEM348 3.4 13.2 1.0 CHB B:HEM348 3.5 12.6 1.0 CHD B:HEM348 3.5 13.3 1.0 CHA B:HEM348 3.5 13.6 1.0 CG2 B:VAL267 4.1 14.5 1.0 NE2 B:HIS263 4.2 20.6 1.0 ND1 B:HIS292 4.3 14.1 1.0 C3A B:HEM348 4.3 15.1 1.0 C3B B:HEM348 4.3 16.2 1.0 C2A B:HEM348 4.4 15.0 1.0 CG B:HIS292 4.4 14.8 1.0 C2B B:HEM348 4.4 14.1 1.0 C2D B:HEM348 4.4 14.5 1.0 C3D B:HEM348 4.4 15.2 1.0 C3C B:HEM348 4.4 13.2 1.0 C2C B:HEM348 4.4 13.2 1.0 CE1 B:HIS263 4.5 21.2 1.0

Iron binding site 3 out of 4 in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe543 b:14.5 occ:1.00 FE C:HEM543 0.0 14.5 1.0 ND C:HEM543 2.0 15.3 1.0 NA C:HEM543 2.0 16.4 1.0 NC C:HEM543 2.1 14.5 1.0 NB C:HEM543 2.1 15.3 1.0 NE2 C:HIS487 2.2 15.2 1.0 CE1 C:HIS487 3.1 14.6 1.0 C1A C:HEM543 3.1 16.2 1.0 C4D C:HEM543 3.1 14.6 1.0 C1D C:HEM543 3.1 14.4 1.0 C4A C:HEM543 3.1 16.6 1.0 C1C C:HEM543 3.1 13.8 1.0 C1B C:HEM543 3.1 16.1 1.0 C4C C:HEM543 3.1 13.7 1.0 C4B C:HEM543 3.1 14.6 1.0 CD2 C:HIS487 3.3 14.4 1.0 CHA C:HEM543 3.4 15.3 1.0 O C:HOH971 3.4 33.8 1.0 CHC C:HEM543 3.5 12.9 1.0 CHD C:HEM543 3.5 14.3 1.0 CHB C:HEM543 3.5 16.2 1.0 ND1 C:HIS487 4.3 15.0 1.0 C2A C:HEM543 4.3 18.1 1.0 C3D C:HEM543 4.3 14.8 1.0 C3A C:HEM543 4.3 17.0 1.0 C2C C:HEM543 4.3 13.9 1.0 C2D C:HEM543 4.3 14.8 1.0 C3B C:HEM543 4.4 15.3 1.0 CG C:HIS487 4.4 14.5 1.0 C2B C:HEM543 4.4 15.6 1.0 C3C C:HEM543 4.4 13.6 1.0 NE2 C:HIS458 4.5 16.6 1.0 CD1 C:LEU491 4.5 13.7 1.0 CE1 C:HIS458 4.6 16.2 1.0

Iron binding site 4 out of 4 in the X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin. Compounds Designed to Link Primary and Secondary Binding Sites within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe748 b:15.9 occ:1.00 FE D:HEM748 0.0 15.9 1.0 ND D:HEM748 2.0 15.9 1.0 NB D:HEM748 2.0 17.1 1.0 NA D:HEM748 2.1 16.7 1.0 NE2 D:HIS692 2.1 15.7 1.0 NC D:HEM748 2.1 16.6 1.0 C4D D:HEM748 3.1 18.8 1.0 CE1 D:HIS692 3.1 14.5 1.0 C4B D:HEM748 3.1 18.9 1.0 C1B D:HEM748 3.1 17.7 1.0 C1D D:HEM748 3.1 17.3 1.0 C1A D:HEM748 3.1 18.4 1.0 C4A D:HEM748 3.1 16.8 1.0 C1C D:HEM748 3.1 17.1 1.0 C4C D:HEM748 3.2 15.9 1.0 CD2 D:HIS692 3.2 13.5 1.0 CHA D:HEM748 3.4 18.2 1.0 CHC D:HEM748 3.5 17.5 1.0 CHB D:HEM748 3.5 17.0 1.0 CHD D:HEM748 3.5 15.2 1.0 ND1 D:HIS692 4.2 15.7 1.0 CG2 D:VAL667 4.3 18.3 1.0 C2B D:HEM748 4.3 18.0 1.0 NE2 D:HIS663 4.3 21.2 1.0 C3B D:HEM748 4.3 20.7 1.0 CG D:HIS692 4.3 14.9 1.0 C3D D:HEM748 4.3 20.3 1.0 C2D D:HEM748 4.3 18.1 1.0 C2A D:HEM748 4.4 19.8 1.0 C3A D:HEM748 4.4 17.7 1.0 C2C D:HEM748 4.4 17.6 1.0 C3C D:HEM748 4.4 16.3 1.0 CE1 D:HIS663 4.7 21.1 1.0

M.K.Safo, T.Boyiri, J.C.Burnett, R.Danso-Danquah, C.M.Moure, G.S.Joshi, D.J.Abraham. X-Ray Crystallographic Analyses of Symmetrical Allosteric Effectors of Hemoglobin: Compounds Designed to Link Primary and Secondary Binding Sites. Acta Crystallogr.,Sect.D V. 58 634 2002.
ISSN: ISSN 0907-4449
PubMed: 11914488
DOI: 10.1107/S0907444902002627