Iron in PDB 7ud8: Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom

The structure of Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom, PDB code: 7ud8 was solved by A.K.Donkor, F.N.Musayev, M.S.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.39 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	92.234, 92.234, 144.065, 90, 90, 120
R / Rfree (%)	18.6 / 22.8

The binding sites of Iron atom in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom (pdb code 7ud8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom, PDB code: 7ud8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:23.8 occ:1.00 FE A:HEM202 0.0 23.8 1.0 O1 A:OXY201 1.9 29.2 1.0 ND A:HEM202 1.9 23.4 1.0 NB A:HEM202 2.0 23.4 1.0 NE2 A:HIS87 2.0 22.9 1.0 NC A:HEM202 2.0 20.3 1.0 NA A:HEM202 2.1 23.3 1.0 CE1 A:HIS87 3.0 21.8 1.0 C4D A:HEM202 3.0 26.1 1.0 C1D A:HEM202 3.0 21.9 1.0 C4B A:HEM202 3.0 21.9 1.0 O2 A:OXY201 3.0 30.8 1.0 C1C A:HEM202 3.1 19.7 1.0 C1A A:HEM202 3.1 26.4 1.0 C1B A:HEM202 3.1 22.9 1.0 C4C A:HEM202 3.1 19.7 1.0 CD2 A:HIS87 3.1 21.8 1.0 C4A A:HEM202 3.1 22.8 1.0 CHA A:HEM202 3.4 21.8 1.0 CHC A:HEM202 3.4 20.3 1.0 CHD A:HEM202 3.4 21.6 1.0 CHB A:HEM202 3.5 23.9 1.0 ND1 A:HIS87 4.1 22.9 1.0 C2D A:HEM202 4.2 25.3 1.0 C3D A:HEM202 4.2 24.7 1.0 CG A:HIS87 4.2 23.3 1.0 C3B A:HEM202 4.3 24.0 1.0 C2B A:HEM202 4.3 23.1 1.0 C2C A:HEM202 4.3 19.4 1.0 C2A A:HEM202 4.3 24.6 1.0 C3C A:HEM202 4.3 17.8 1.0 C3A A:HEM202 4.3 24.9 1.0 NE2 A:HIS58 4.6 29.6 1.0 CE1 A:HIS58 4.9 32.5 1.0 CG2 A:VAL62 5.0 21.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:24.6 occ:1.00 FE B:HEM202 0.0 24.6 1.0 O1 B:OXY201 1.9 29.8 1.0 NC B:HEM202 2.0 21.8 1.0 ND B:HEM202 2.0 23.8 1.0 NE2 B:HIS92 2.0 23.4 1.0 NA B:HEM202 2.0 27.8 1.0 NB B:HEM202 2.1 22.7 1.0 CE1 B:HIS92 3.0 27.3 1.0 O2 B:OXY201 3.0 27.7 1.0 C1C B:HEM202 3.0 20.2 1.0 CD2 B:HIS92 3.0 23.2 1.0 C4D B:HEM202 3.0 27.1 1.0 C4C B:HEM202 3.0 21.7 1.0 C1D B:HEM202 3.0 24.4 1.0 C1A B:HEM202 3.1 28.8 1.0 C4B B:HEM202 3.1 24.1 1.0 C1B B:HEM202 3.1 24.0 1.0 C4A B:HEM202 3.1 25.6 1.0 CHA B:HEM202 3.4 23.8 1.0 CHC B:HEM202 3.4 22.6 1.0 CHD B:HEM202 3.4 20.6 1.0 CHB B:HEM202 3.5 23.9 1.0 ND1 B:HIS92 4.1 23.9 1.0 CG B:HIS92 4.2 25.1 1.0 C2C B:HEM202 4.2 20.4 1.0 C3C B:HEM202 4.2 20.6 1.0 C3D B:HEM202 4.3 23.6 1.0 C2D B:HEM202 4.3 23.8 1.0 C2A B:HEM202 4.3 28.8 1.0 C3B B:HEM202 4.3 24.3 1.0 C3A B:HEM202 4.3 28.3 1.0 C2B B:HEM202 4.3 23.5 1.0 NE2 B:HIS63 4.6 25.7 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe202 b:19.2 occ:1.00 FE C:HEM202 0.0 19.2 1.0 O1 C:OXY201 1.9 24.7 1.0 NC C:HEM202 2.0 19.7 1.0 NE2 C:HIS87 2.0 16.6 1.0 ND C:HEM202 2.0 17.2 1.0 NA C:HEM202 2.0 20.6 1.0 NB C:HEM202 2.0 14.8 1.0 O2 C:OXY201 3.0 23.5 1.0 C1C C:HEM202 3.0 19.3 1.0 CE1 C:HIS87 3.0 16.8 1.0 C4C C:HEM202 3.0 17.1 1.0 C1D C:HEM202 3.0 16.4 1.0 CD2 C:HIS87 3.0 17.3 1.0 C4B C:HEM202 3.0 18.0 1.0 C4D C:HEM202 3.1 18.9 1.0 C1A C:HEM202 3.1 21.1 1.0 C4A C:HEM202 3.1 21.2 1.0 C1B C:HEM202 3.1 18.3 1.0 CHC C:HEM202 3.4 21.3 1.0 CHD C:HEM202 3.4 16.2 1.0 CHA C:HEM202 3.4 22.9 1.0 CHB C:HEM202 3.5 20.5 1.0 ND1 C:HIS87 4.1 17.8 1.0 CG C:HIS87 4.2 16.9 1.0 C2C C:HEM202 4.2 19.6 1.0 C3C C:HEM202 4.2 20.3 1.0 C2D C:HEM202 4.3 20.3 1.0 C3B C:HEM202 4.3 18.7 1.0 C3D C:HEM202 4.3 19.4 1.0 C3A C:HEM202 4.3 21.6 1.0 C2A C:HEM202 4.3 22.1 1.0 C2B C:HEM202 4.3 18.5 1.0 NE2 C:HIS58 4.4 21.8 1.0 CG2 C:VAL62 4.9 17.7 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom


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 Carbon Monoxy Hemoglobin in Complex with 5HMF at 1.8 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe202 b:19.4 occ:1.00 FE D:HEM202 0.0 19.4 1.0 O1 D:OXY201 1.9 23.0 1.0 NC D:HEM202 2.0 17.3 1.0 NB D:HEM202 2.0 19.1 1.0 ND D:HEM202 2.0 17.9 1.0 NE2 D:HIS92 2.0 16.2 1.0 NA D:HEM202 2.1 20.6 1.0 CE1 D:HIS92 3.0 19.8 1.0 C1C D:HEM202 3.0 17.4 1.0 O2 D:OXY201 3.0 24.5 1.0 C1D D:HEM202 3.0 17.8 1.0 C4C D:HEM202 3.0 17.4 1.0 C4B D:HEM202 3.0 19.2 1.0 CD2 D:HIS92 3.0 16.7 1.0 C1B D:HEM202 3.1 17.3 1.0 C4D D:HEM202 3.1 18.9 1.0 C1A D:HEM202 3.1 20.1 1.0 C4A D:HEM202 3.1 16.8 1.0 CHC D:HEM202 3.4 16.4 1.0 CHD D:HEM202 3.4 16.9 1.0 CHA D:HEM202 3.5 19.4 1.0 CHB D:HEM202 3.5 19.3 1.0 ND1 D:HIS92 4.1 17.8 1.0 CG D:HIS92 4.2 16.1 1.0 C2C D:HEM202 4.2 17.6 1.0 C3B D:HEM202 4.3 20.1 1.0 C3C D:HEM202 4.3 17.4 1.0 C2D D:HEM202 4.3 21.9 1.0 C2B D:HEM202 4.3 20.2 1.0 C3D D:HEM202 4.3 19.2 1.0 C2A D:HEM202 4.3 21.5 1.0 C3A D:HEM202 4.3 19.9 1.0 CE1 D:HIS63 4.4 22.1 1.0 CG2 D:VAL67 4.8 23.3 1.0

R.T.Alhashimi, M.S.Ghatge, A.K.Donkor, T.M.Deshpande, N.Anabaraonye, D.Alramadhani, R.Danso-Danquah, B.Huang, Y.Zhang, F.N.Musayev, O.Abdulmalik, M.K.Safo. Design, Synthesis, and Antisickling Investigation of A Nitric Oxide-Releasing Prodrug of 5HMF For the Treatment of Sickle Cell Disease. Biomolecules V. 12 2022.
ISSN: ESSN 2218-273X
PubMed: 35625623
DOI: 10.3390/BIOM12050696