Iron in PDB 6xe7: Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate

The structure of Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate, PDB code: 6xe7 was solved by P.P.Pagare, M.K.Safo, F.N.Musayev, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.29 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.637, 82.764, 104.769, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.1

The binding sites of Iron atom in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate (pdb code 6xe7). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate, PDB code: 6xe7:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:30.1 occ:1.00 FE A:HEM202 0.0 30.1 1.0 C A:CMO201 1.9 26.4 1.0 NA A:HEM202 2.0 28.2 1.0 NC A:HEM202 2.1 25.8 1.0 ND A:HEM202 2.1 28.4 1.0 NB A:HEM202 2.1 24.9 1.0 NE2 A:HIS87 2.1 27.0 1.0 CE1 A:HIS87 2.9 26.5 1.0 O A:CMO201 3.0 30.6 1.0 C1A A:HEM202 3.0 29.6 1.0 C4A A:HEM202 3.1 27.9 1.0 C4C A:HEM202 3.1 29.7 1.0 C1D A:HEM202 3.1 28.6 1.0 C4D A:HEM202 3.1 29.3 1.0 C1C A:HEM202 3.1 27.5 1.0 C1B A:HEM202 3.1 27.1 1.0 C4B A:HEM202 3.1 28.2 1.0 CD2 A:HIS87 3.2 25.0 1.0 CHA A:HEM202 3.4 29.8 1.0 CHD A:HEM202 3.4 26.5 1.0 CHB A:HEM202 3.5 27.2 1.0 CHC A:HEM202 3.5 26.4 1.0 ND1 A:HIS87 4.1 27.2 1.0 C2A A:HEM202 4.3 30.4 1.0 CG A:HIS87 4.3 26.8 1.0 C3A A:HEM202 4.3 30.7 1.0 C2C A:HEM202 4.3 27.4 1.0 C3C A:HEM202 4.3 28.8 1.0 C2D A:HEM202 4.3 30.1 1.0 C2B A:HEM202 4.3 26.6 1.0 C3D A:HEM202 4.3 31.1 1.0 C3B A:HEM202 4.3 26.1 1.0 NE2 A:HIS58 4.5 31.4 1.0 CE1 A:HIS58 4.9 33.7 1.0 CG2 A:VAL62 5.0 29.8 1.0

Iron binding site 2 out of 4 in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:29.7 occ:1.00 FE B:HEM202 0.0 29.7 1.0 C B:CMO201 1.9 32.4 1.0 NA B:HEM202 2.0 34.3 1.0 NC B:HEM202 2.1 33.2 1.0 ND B:HEM202 2.1 36.5 1.0 NB B:HEM202 2.1 32.5 1.0 NE2 B:HIS92 2.1 33.2 1.0 O B:CMO201 2.6 33.8 1.0 C1A B:HEM202 3.0 35.9 1.0 C4D B:HEM202 3.1 33.2 1.0 C4C B:HEM202 3.1 31.8 1.0 CD2 B:HIS92 3.1 32.7 1.0 C1D B:HEM202 3.1 34.7 1.0 C4A B:HEM202 3.1 34.6 1.0 C1C B:HEM202 3.1 33.6 1.0 CE1 B:HIS92 3.1 34.9 1.0 C1B B:HEM202 3.1 31.4 1.0 C4B B:HEM202 3.1 32.5 1.0 CHA B:HEM202 3.4 32.4 1.0 CHD B:HEM202 3.4 34.4 1.0 CHB B:HEM202 3.5 33.0 1.0 CHC B:HEM202 3.5 32.0 1.0 ND1 B:HIS92 4.2 33.8 1.0 CG B:HIS92 4.2 32.6 1.0 NE2 B:HIS63 4.3 31.5 1.0 C2A B:HEM202 4.3 35.1 1.0 C3C B:HEM202 4.3 30.6 1.0 C3A B:HEM202 4.3 35.8 1.0 C3D B:HEM202 4.3 36.9 1.0 C2C B:HEM202 4.3 35.5 1.0 C2D B:HEM202 4.3 37.9 1.0 C2B B:HEM202 4.3 35.4 1.0 C3B B:HEM202 4.4 35.8 1.0 CG2 B:VAL67 5.0 29.5 1.0

Iron binding site 3 out of 4 in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe202 b:28.5 occ:1.00 FE C:HEM202 0.0 28.5 1.0 C C:CMO201 1.9 27.9 1.0 NA C:HEM202 2.0 28.9 1.0 ND C:HEM202 2.1 29.4 1.0 NC C:HEM202 2.1 26.9 1.0 NB C:HEM202 2.1 27.1 1.0 NE2 C:HIS87 2.1 28.1 1.0 O C:CMO201 2.9 29.6 1.0 C1A C:HEM202 3.0 30.0 1.0 C4D C:HEM202 3.0 29.2 1.0 C4C C:HEM202 3.1 27.5 1.0 CE1 C:HIS87 3.1 29.8 1.0 C1D C:HEM202 3.1 27.4 1.0 C4A C:HEM202 3.1 28.0 1.0 C1C C:HEM202 3.1 28.1 1.0 C4B C:HEM202 3.1 26.9 1.0 C1B C:HEM202 3.1 27.2 1.0 CD2 C:HIS87 3.1 29.1 1.0 CHA C:HEM202 3.4 29.2 1.0 CHD C:HEM202 3.4 29.5 1.0 CHC C:HEM202 3.5 26.4 1.0 CHB C:HEM202 3.5 23.7 1.0 ND1 C:HIS87 4.2 27.4 1.0 CG C:HIS87 4.2 29.4 1.0 C2A C:HEM202 4.3 30.2 1.0 C3C C:HEM202 4.3 28.4 1.0 C3A C:HEM202 4.3 27.6 1.0 C3D C:HEM202 4.3 29.0 1.0 C2C C:HEM202 4.3 26.7 1.0 C2D C:HEM202 4.3 29.4 1.0 C2B C:HEM202 4.3 26.8 1.0 C3B C:HEM202 4.3 26.8 1.0 NE2 C:HIS58 4.4 29.7 1.0 CE1 C:HIS58 5.0 30.6 1.0

Iron binding site 4 out of 4 in the Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Carbonmonoxy Hemoglobin in Complex with the Antisickling Agent Methyl 2-((2-Formyl-3-Hydroxyphenoxy)Methyl)Nicotinate within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe202 b:30.1 occ:1.00 FE D:HEM202 0.0 30.1 1.0 C D:CMO201 1.9 29.8 1.0 NC D:HEM202 2.0 29.4 1.0 ND D:HEM202 2.0 30.9 1.0 NA D:HEM202 2.1 27.9 1.0 NE2 D:HIS92 2.1 28.9 1.0 NB D:HEM202 2.1 27.8 1.0 O D:CMO201 2.7 30.6 1.0 CD2 D:HIS92 3.0 30.6 1.0 C4D D:HEM202 3.0 28.9 1.0 C1A D:HEM202 3.1 31.1 1.0 C4C D:HEM202 3.1 30.7 1.0 C1D D:HEM202 3.1 32.2 1.0 C1C D:HEM202 3.1 30.1 1.0 C4A D:HEM202 3.1 28.1 1.0 C4B D:HEM202 3.1 29.9 1.0 C1B D:HEM202 3.1 27.6 1.0 CE1 D:HIS92 3.2 30.4 1.0 CHA D:HEM202 3.4 31.0 1.0 CHD D:HEM202 3.4 30.2 1.0 CHC D:HEM202 3.5 30.8 1.0 CHB D:HEM202 3.5 31.6 1.0 CG D:HIS92 4.2 33.2 1.0 ND1 D:HIS92 4.2 30.8 1.0 C3D D:HEM202 4.3 34.0 1.0 C3C D:HEM202 4.3 29.0 1.0 C2A D:HEM202 4.3 29.4 1.0 C2C D:HEM202 4.3 30.4 1.0 C2D D:HEM202 4.3 34.1 1.0 C3A D:HEM202 4.3 28.6 1.0 C2B D:HEM202 4.4 31.2 1.0 C3B D:HEM202 4.4 32.2 1.0 NE2 D:HIS63 4.4 31.6 1.0 CG2 D:VAL67 4.8 28.2 1.0

P.P.Pagare, M.S.Ghatge, Q.Chen, F.N.Musayev, J.Venitz, O.Abdulmalik, Y.Zhang, M.K.Safo. Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters As Novel Antisickling Agents. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33205981
DOI: 10.1021/ACS.JMEDCHEM.0C01287