Iron in PDB 4l7y: Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg

The structure of Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg, PDB code: 4l7y was solved by M.K.Safo, N.Chowdhury, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.49 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	95.750, 98.230, 65.340, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 22.8

The binding sites of Iron atom in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg (pdb code 4l7y). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg, PDB code: 4l7y:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:12.7 occ:1.00 FE A:MH0201 0.0 12.7 1.0 NB A:MH0201 2.0 12.6 1.0 ND A:MH0201 2.0 13.6 1.0 NA A:MH0201 2.0 14.6 1.0 NC A:MH0201 2.0 13.1 1.0 NE2 A:HIS87 2.1 12.8 1.0 CE1 A:HIS87 3.0 12.6 1.0 C4D A:MH0201 3.1 14.2 1.0 C1B A:MH0201 3.1 13.4 1.0 C4B A:MH0201 3.1 12.7 1.0 C1D A:MH0201 3.1 13.6 1.0 C1C A:MH0201 3.1 12.5 1.0 C1A A:MH0201 3.1 14.8 1.0 C4A A:MH0201 3.1 14.5 1.0 C4C A:MH0201 3.1 12.5 1.0 CD2 A:HIS87 3.2 11.3 1.0 CHA A:MH0201 3.5 14.8 1.0 CHC A:MH0201 3.5 13.1 1.0 CHB A:MH0201 3.5 14.2 1.0 CHD A:MH0201 3.5 13.0 1.0 O A:HOH329 3.6 15.1 1.0 ND1 A:HIS87 4.2 12.1 1.0 CG A:HIS87 4.3 11.8 1.0 C3D A:MH0201 4.3 14.9 1.0 C2B A:MH0201 4.3 13.2 1.0 C2D A:MH0201 4.3 14.2 1.0 C3B A:MH0201 4.3 13.0 1.0 C3A A:MH0201 4.3 15.6 1.0 C2A A:MH0201 4.3 15.7 1.0 C2C A:MH0201 4.3 12.8 1.0 C3C A:MH0201 4.4 12.6 1.0 CD1 A:LEU91 4.4 11.6 1.0 CE1 A:HIS58 4.6 17.1 1.0 NE2 A:HIS58 4.7 15.4 1.0

Iron binding site 2 out of 4 in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:19.0 occ:1.00 FE B:MH0201 0.0 19.0 1.0 ND B:MH0201 2.0 19.2 1.0 NC B:MH0201 2.0 18.3 1.0 NA B:MH0201 2.0 19.3 1.0 NB B:MH0201 2.0 18.8 1.0 NE2 B:HIS92 2.0 18.8 1.0 CE1 B:HIS92 3.0 18.5 1.0 C1D B:MH0201 3.1 19.4 1.0 C1C B:MH0201 3.1 17.3 1.0 C4C B:MH0201 3.1 17.4 1.0 C4B B:MH0201 3.1 17.9 1.0 C4A B:MH0201 3.1 20.1 1.0 C4D B:MH0201 3.1 20.7 1.0 C1B B:MH0201 3.1 18.5 1.0 C1A B:MH0201 3.1 21.0 1.0 CD2 B:HIS92 3.1 19.1 1.0 CHD B:MH0201 3.4 18.5 1.0 CHC B:MH0201 3.5 17.7 1.0 CHB B:MH0201 3.5 19.2 1.0 CHA B:MH0201 3.5 20.1 1.0 CG2 B:VAL67 4.1 16.6 1.0 ND1 B:HIS92 4.2 19.0 1.0 CG B:HIS92 4.3 18.7 1.0 C2D B:MH0201 4.3 20.9 1.0 C2C B:MH0201 4.3 16.2 1.0 C3B B:MH0201 4.3 18.9 1.0 C2B B:MH0201 4.3 18.8 1.0 C3A B:MH0201 4.3 20.5 1.0 C3C B:MH0201 4.3 16.7 1.0 C3D B:MH0201 4.3 21.5 1.0 C2A B:MH0201 4.3 21.3 1.0 NE2 B:HIS63 4.4 22.0 1.0 CD1 B:LEU96 4.7 21.3 1.0 CE1 B:HIS63 4.8 22.6 1.0

Iron binding site 3 out of 4 in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:11.9 occ:1.00 FE C:MH0201 0.0 11.9 1.0 NB C:MH0201 2.0 11.0 1.0 NC C:MH0201 2.0 11.4 1.0 ND C:MH0201 2.0 12.2 1.0 NA C:MH0201 2.0 11.9 1.0 NE2 C:HIS87 2.1 12.1 1.0 CE1 C:HIS87 3.0 12.3 1.0 C4B C:MH0201 3.1 11.5 1.0 C1D C:MH0201 3.1 12.8 1.0 C1C C:MH0201 3.1 11.2 1.0 C1A C:MH0201 3.1 12.4 1.0 C4C C:MH0201 3.1 11.3 1.0 C4A C:MH0201 3.1 11.3 1.0 C4D C:MH0201 3.1 13.1 1.0 C1B C:MH0201 3.1 10.3 1.0 CD2 C:HIS87 3.2 11.6 1.0 CHC C:MH0201 3.5 11.0 1.0 CHD C:MH0201 3.5 11.8 1.0 CHA C:MH0201 3.5 12.6 1.0 CHB C:MH0201 3.5 10.6 1.0 O C:HOH398 3.5 16.4 1.0 ND1 C:HIS87 4.2 12.7 1.0 C3B C:MH0201 4.3 11.3 1.0 C2D C:MH0201 4.3 13.2 1.0 CG C:HIS87 4.3 11.7 1.0 C2B C:MH0201 4.3 9.9 1.0 C3A C:MH0201 4.3 11.5 1.0 C2A C:MH0201 4.3 13.0 1.0 C2C C:MH0201 4.3 11.2 1.0 C3D C:MH0201 4.3 13.2 1.0 C3C C:MH0201 4.4 11.2 1.0 CD1 C:LEU91 4.4 13.5 1.0 CE1 C:HIS58 4.5 14.3 1.0 NE2 C:HIS58 4.6 14.1 1.0

Iron binding site 4 out of 4 in the Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Deoxygenated Hb in Complex with the Allosteric Effectors, IRL2500 and 2,3-Dpg within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:9.8 occ:1.00 FE D:MH0201 0.0 9.8 1.0 ND D:MH0201 2.0 9.5 1.0 NC D:MH0201 2.0 10.3 1.0 NA D:MH0201 2.0 10.0 1.0 NB D:MH0201 2.0 10.2 1.0 NE2 D:HIS92 2.1 11.0 1.0 CE1 D:HIS92 3.0 11.7 1.0 C1A D:MH0201 3.1 10.4 1.0 C1C D:MH0201 3.1 10.3 1.0 C1D D:MH0201 3.1 10.4 1.0 C4D D:MH0201 3.1 11.2 1.0 C4C D:MH0201 3.1 10.4 1.0 C1B D:MH0201 3.1 8.7 1.0 C4B D:MH0201 3.1 9.9 1.0 C4A D:MH0201 3.1 9.4 1.0 CD2 D:HIS92 3.2 11.2 1.0 CHA D:MH0201 3.4 10.1 1.0 CHD D:MH0201 3.5 10.3 1.0 CHC D:MH0201 3.5 10.1 1.0 CHB D:MH0201 3.5 9.7 1.0 ND1 D:HIS92 4.2 10.8 1.0 CG2 D:VAL67 4.2 10.9 1.0 NE2 D:HIS63 4.3 12.4 1.0 CG D:HIS92 4.3 10.6 1.0 C2D D:MH0201 4.3 10.8 1.0 C2B D:MH0201 4.3 10.0 1.0 C3D D:MH0201 4.3 10.8 1.0 C2A D:MH0201 4.3 9.8 1.0 C2C D:MH0201 4.3 10.4 1.0 C3B D:MH0201 4.3 10.3 1.0 C3A D:MH0201 4.3 10.7 1.0 C3C D:MH0201 4.3 10.3 1.0 CE1 D:HIS63 5.0 13.8 1.0 CE1 D:PHE103 5.0 11.6 1.0

M.K.Safo, N.Chowdhury. Novel Small Molecule Modulators of Human Hemoglobin Oxygen Binding Identified By Small Molecule Microarray Screening To Be Published.