Iron in PDB 8egi: X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No

The structure of X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No, PDB code: 8egi was solved by A.K.Donkor, F.N.Musayev, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.86 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.893, 82.562, 105.24, 90, 90, 90
R / Rfree (%)	18.4 / 25.1

The binding sites of Iron atom in the X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No (pdb code 8egi). 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 Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No, PDB code: 8egi:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:20.1 occ:1.00 FE A:HEM202 0.0 20.1 1.0 C A:CMO201 1.9 14.1 1.0 NE2 A:HIS87 2.0 17.4 1.0 NA A:HEM202 2.0 16.6 1.0 ND A:HEM202 2.1 17.5 1.0 NB A:HEM202 2.1 16.7 1.0 NC A:HEM202 2.1 18.2 1.0 CE1 A:HIS87 2.8 18.0 1.0 C1A A:HEM202 3.0 18.9 1.0 C4D A:HEM202 3.0 17.1 1.0 O A:CMO201 3.1 23.1 1.0 C1B A:HEM202 3.1 17.1 1.0 C4B A:HEM202 3.1 17.0 1.0 C4A A:HEM202 3.1 16.4 1.0 C1C A:HEM202 3.1 17.4 1.0 C1D A:HEM202 3.1 16.5 1.0 C4C A:HEM202 3.2 17.7 1.0 CD2 A:HIS87 3.2 15.0 1.0 CHA A:HEM202 3.3 17.5 1.0 CHC A:HEM202 3.5 19.3 1.0 CHB A:HEM202 3.5 14.8 1.0 CHD A:HEM202 3.6 17.4 1.0 ND1 A:HIS87 4.0 14.4 1.0 CG A:HIS87 4.2 14.7 1.0 C2A A:HEM202 4.2 19.5 1.0 C3D A:HEM202 4.2 17.5 1.0 C3A A:HEM202 4.3 19.4 1.0 C2B A:HEM202 4.3 19.3 1.0 C3B A:HEM202 4.3 18.2 1.0 C2D A:HEM202 4.3 15.5 1.0 C2C A:HEM202 4.3 15.4 1.0 C3C A:HEM202 4.4 16.4 1.0 NE2 A:HIS58 4.8 17.8 1.0

Iron binding site 2 out of 4 in the X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:26.1 occ:1.00 FE B:HEM202 0.0 26.1 1.0 C B:CMO201 1.9 23.3 1.0 NE2 B:HIS92 2.1 24.9 1.0 NA B:HEM202 2.1 29.1 1.0 NB B:HEM202 2.1 24.5 1.0 NC B:HEM202 2.1 29.6 1.0 ND B:HEM202 2.1 30.5 1.0 CE1 B:HIS92 3.0 25.7 1.0 C1A B:HEM202 3.1 28.9 1.0 O B:CMO201 3.1 31.8 1.0 CD2 B:HIS92 3.1 24.6 1.0 C1C B:HEM202 3.1 26.6 1.0 C4C B:HEM202 3.1 25.7 1.0 C4A B:HEM202 3.1 27.2 1.0 C4B B:HEM202 3.1 26.1 1.0 C1B B:HEM202 3.1 23.6 1.0 C4D B:HEM202 3.1 24.9 1.0 C1D B:HEM202 3.2 32.2 1.0 CHA B:HEM202 3.4 28.0 1.0 CHC B:HEM202 3.5 27.1 1.0 CHB B:HEM202 3.5 25.3 1.0 CHD B:HEM202 3.5 33.1 1.0 ND1 B:HIS92 4.1 20.8 1.0 CG B:HIS92 4.2 24.1 1.0 C2C B:HEM202 4.3 28.3 1.0 C3C B:HEM202 4.3 26.1 1.0 C2A B:HEM202 4.3 30.6 1.0 C3A B:HEM202 4.3 25.7 1.0 C3B B:HEM202 4.3 26.6 1.0 C2B B:HEM202 4.3 29.0 1.0 C3D B:HEM202 4.3 29.8 1.0 C2D B:HEM202 4.4 30.1 1.0 CE1 B:HIS63 4.4 27.1 1.0

Iron binding site 3 out of 4 in the X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe202 b:20.1 occ:1.00 FE C:HEM202 0.0 20.1 1.0 C C:CMO201 1.9 17.5 1.0 ND C:HEM202 2.0 23.9 1.0 NE2 C:HIS87 2.0 20.1 1.0 NA C:HEM202 2.1 23.7 1.0 NC C:HEM202 2.1 19.4 1.0 NB C:HEM202 2.1 20.5 1.0 CE1 C:HIS87 3.0 19.1 1.0 C1A C:HEM202 3.0 18.0 1.0 C4D C:HEM202 3.0 20.4 1.0 O C:CMO201 3.1 22.0 1.0 C4C C:HEM202 3.1 21.2 1.0 C1D C:HEM202 3.1 25.3 1.0 CD2 C:HIS87 3.1 20.6 1.0 C4A C:HEM202 3.1 19.0 1.0 C1C C:HEM202 3.1 21.3 1.0 C1B C:HEM202 3.1 21.0 1.0 C4B C:HEM202 3.2 18.6 1.0 CHA C:HEM202 3.4 20.6 1.0 CHD C:HEM202 3.5 20.2 1.0 CHB C:HEM202 3.5 21.8 1.0 CHC C:HEM202 3.6 20.3 1.0 ND1 C:HIS87 4.1 20.8 1.0 CG C:HIS87 4.2 22.0 1.0 C2A C:HEM202 4.2 19.7 1.0 C3D C:HEM202 4.3 19.0 1.0 C2D C:HEM202 4.3 16.8 1.0 C3C C:HEM202 4.3 19.4 1.0 C3A C:HEM202 4.3 19.9 1.0 C2C C:HEM202 4.3 19.0 1.0 C2B C:HEM202 4.4 22.1 1.0 C3B C:HEM202 4.4 19.1 1.0 NE2 C:HIS58 4.8 25.1 1.0

Iron binding site 4 out of 4 in the X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of X-Ray Structure of Carbonmonoxy Hemoglobin in Complex with VZHE039-No within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe202 b:20.4 occ:1.00 FE D:HEM202 0.0 20.4 1.0 C D:CMO201 1.9 19.5 1.0 ND D:HEM202 2.0 20.0 1.0 NE2 D:HIS92 2.0 21.2 1.0 NA D:HEM202 2.0 21.2 1.0 NC D:HEM202 2.2 22.0 1.0 NB D:HEM202 2.2 17.5 1.0 CE1 D:HIS92 3.0 20.0 1.0 C4D D:HEM202 3.0 19.9 1.0 C1A D:HEM202 3.0 19.2 1.0 C1D D:HEM202 3.1 19.8 1.0 O D:CMO201 3.1 24.3 1.0 CD2 D:HIS92 3.1 20.4 1.0 C4A D:HEM202 3.1 20.6 1.0 C4C D:HEM202 3.1 20.3 1.0 C1B D:HEM202 3.1 17.2 1.0 C1C D:HEM202 3.2 20.1 1.0 C4B D:HEM202 3.2 20.5 1.0 CHA D:HEM202 3.4 23.0 1.0 CHB D:HEM202 3.5 18.7 1.0 CHD D:HEM202 3.5 22.9 1.0 CHC D:HEM202 3.6 20.2 1.0 ND1 D:HIS92 4.1 19.6 1.0 CG D:HIS92 4.2 24.9 1.0 C3D D:HEM202 4.2 27.4 1.0 C2D D:HEM202 4.2 25.4 1.0 C2A D:HEM202 4.3 23.1 1.0 C3A D:HEM202 4.3 21.2 1.0 C3C D:HEM202 4.3 19.0 1.0 C2B D:HEM202 4.4 19.4 1.0 C2C D:HEM202 4.4 21.8 1.0 C3B D:HEM202 4.4 23.9 1.0 NE2 D:HIS63 4.7 26.8 1.0

B.Huang, M.S.Ghatge, A.K.Donkor, F.N.Musayev, T.M.Deshpande, M.Al-Awadh, R.T.Alhashimi, H.Zhu, A.M.Omar, M.J.Telen, Y.Zhang, T.J.Mcmahon, O.Abdulmalik, M.K.Safo. Design, Synthesis, and Investigation of Novel Nitric Oxide (No)-Releasing Aromatic Aldehydes As Drug Candidates For the Treatment of Sickle Cell Disease. Molecules V. 27 2022.
ISSN: ESSN 1420-3049
PubMed: 36296435
DOI: 10.3390/MOLECULES27206835