Iron in PDB 9av9: R2-State Hbg-Makassar Hemoglobin

The structure of R2-State Hbg-Makassar Hemoglobin, PDB code: 9av9 was solved by P.R.Feliciano, S.J.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.69 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.566, 58.962, 171.586, 90, 90, 90
R / Rfree (%)	19.5 / 22.2

The binding sites of Iron atom in the R2-State Hbg-Makassar Hemoglobin (pdb code 9av9). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the R2-State Hbg-Makassar Hemoglobin, PDB code: 9av9:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the R2-State Hbg-Makassar Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of R2-State Hbg-Makassar Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe203 b:31.5 occ:1.00 FE A:HEM203 0.0 31.5 1.0 ND A:HEM203 2.0 34.4 1.0 NC A:HEM203 2.0 28.2 1.0 NA A:HEM203 2.1 31.8 1.0 NB A:HEM203 2.1 32.7 1.0 NE2 A:HIS87 2.1 32.9 1.0 O A:HOH316 2.1 33.7 1.0 C1D A:HEM203 3.0 32.7 1.0 C4C A:HEM203 3.0 33.2 1.0 C4D A:HEM203 3.0 33.3 1.0 C1C A:HEM203 3.1 29.2 1.0 C1A A:HEM203 3.1 32.3 1.0 C4B A:HEM203 3.1 32.9 1.0 CE1 A:HIS87 3.1 34.6 1.0 C4A A:HEM203 3.1 34.5 1.0 C1B A:HEM203 3.1 32.9 1.0 CD2 A:HIS87 3.1 28.3 1.0 CHD A:HEM203 3.4 30.5 1.0 CHA A:HEM203 3.4 34.3 1.0 CHC A:HEM203 3.4 30.9 1.0 CHB A:HEM203 3.5 33.5 1.0 ND1 A:HIS87 4.2 30.1 1.0 C2D A:HEM203 4.2 36.6 1.0 C3D A:HEM203 4.2 37.7 1.0 C3C A:HEM203 4.3 29.3 1.0 NE2 A:HIS58 4.3 34.9 1.0 C2C A:HEM203 4.3 31.7 1.0 CG A:HIS87 4.3 33.1 1.0 C2A A:HEM203 4.3 38.9 1.0 C3A A:HEM203 4.3 33.9 1.0 C3B A:HEM203 4.3 31.8 1.0 C2B A:HEM203 4.3 33.2 1.0 CE1 A:HIS58 4.6 37.3 1.0 CG2 A:VAL62 4.8 37.1 1.0

Iron binding site 2 out of 4 in the R2-State Hbg-Makassar Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of R2-State Hbg-Makassar Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:60.8 occ:1.00 FE B:HEM201 0.0 60.8 1.0 ND B:HEM201 2.0 60.8 1.0 NA B:HEM201 2.0 63.0 1.0 NC B:HEM201 2.0 56.5 1.0 NB B:HEM201 2.1 63.2 1.0 O B:HOH308 2.2 63.7 1.0 NE2 B:HIS92 2.2 60.2 1.0 C4D B:HEM201 3.0 64.6 1.0 C1A B:HEM201 3.0 67.2 1.0 C1D B:HEM201 3.0 63.3 1.0 C4C B:HEM201 3.0 57.4 1.0 C1C B:HEM201 3.0 59.8 1.0 C4A B:HEM201 3.1 65.4 1.0 C4B B:HEM201 3.1 58.3 1.0 C1B B:HEM201 3.1 63.5 1.0 CD2 B:HIS92 3.2 61.1 1.0 CE1 B:HIS92 3.2 64.5 1.0 CHA B:HEM201 3.4 69.0 1.0 CHD B:HEM201 3.4 60.4 1.0 CHC B:HEM201 3.4 56.8 1.0 CHB B:HEM201 3.5 68.0 1.0 NE2 B:HIS63 4.2 73.0 1.0 C3D B:HEM201 4.2 68.2 1.0 C2D B:HEM201 4.2 69.3 1.0 C2A B:HEM201 4.2 68.8 1.0 C2C B:HEM201 4.3 60.7 1.0 C3C B:HEM201 4.3 47.1 1.0 C3A B:HEM201 4.3 65.8 1.0 ND1 B:HIS92 4.3 71.3 1.0 CG B:HIS92 4.3 62.8 1.0 C3B B:HEM201 4.4 62.9 1.0 C2B B:HEM201 4.4 65.6 1.0 CE1 B:HIS63 4.7 70.2 1.0 CG2 B:VAL67 4.8 63.8 1.0

Iron binding site 3 out of 4 in the R2-State Hbg-Makassar Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of R2-State Hbg-Makassar Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe203 b:53.5 occ:1.00 FE C:HEM203 0.0 53.5 1.0 NC C:HEM203 2.0 48.4 1.0 ND C:HEM203 2.0 57.2 1.0 NB C:HEM203 2.0 45.5 1.0 NA C:HEM203 2.0 54.4 1.0 NE2 C:HIS87 2.1 54.4 1.0 O C:HOH311 2.2 51.5 1.0 CE1 C:HIS87 3.0 56.3 1.0 C4C C:HEM203 3.0 49.3 1.0 C1C C:HEM203 3.0 48.0 1.0 C1D C:HEM203 3.0 56.3 1.0 C4B C:HEM203 3.1 45.7 1.0 C1B C:HEM203 3.1 52.0 1.0 C4D C:HEM203 3.1 59.1 1.0 C1A C:HEM203 3.1 56.1 1.0 C4A C:HEM203 3.1 53.9 1.0 CD2 C:HIS87 3.2 50.6 1.0 CHD C:HEM203 3.4 52.9 1.0 CHC C:HEM203 3.4 44.9 1.0 CHA C:HEM203 3.4 61.7 1.0 CHB C:HEM203 3.4 51.0 1.0 ND1 C:HIS87 4.1 56.9 1.0 C3C C:HEM203 4.2 44.5 1.0 C2C C:HEM203 4.2 39.9 1.0 C2D C:HEM203 4.3 59.9 1.0 C3D C:HEM203 4.3 63.5 1.0 C2B C:HEM203 4.3 46.8 1.0 C2A C:HEM203 4.3 61.4 1.0 C3B C:HEM203 4.3 44.5 1.0 C3A C:HEM203 4.3 56.8 1.0 CG C:HIS87 4.3 54.2 1.0 NE2 C:HIS58 4.3 70.3 1.0 CE1 C:HIS58 4.8 62.1 1.0 CG2 C:VAL62 5.0 59.8 1.0

Iron binding site 4 out of 4 in the R2-State Hbg-Makassar Hemoglobin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of R2-State Hbg-Makassar Hemoglobin within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe202 b:47.2 occ:1.00 FE D:HEM202 0.0 47.2 1.0 NC D:HEM202 2.0 43.7 1.0 ND D:HEM202 2.0 47.3 1.0 NA D:HEM202 2.0 52.1 1.0 NE2 D:HIS92 2.1 53.1 1.0 NB D:HEM202 2.1 46.6 1.0 O D:HOH325 2.2 48.1 1.0 CE1 D:HIS92 3.0 52.1 1.0 C4C D:HEM202 3.0 45.2 1.0 C1C D:HEM202 3.0 46.1 1.0 C4D D:HEM202 3.0 53.1 1.0 C1D D:HEM202 3.1 53.3 1.0 C1A D:HEM202 3.1 52.9 1.0 C4A D:HEM202 3.1 52.4 1.0 C4B D:HEM202 3.1 45.2 1.0 C1B D:HEM202 3.1 49.0 1.0 CD2 D:HIS92 3.2 51.1 1.0 CHA D:HEM202 3.4 54.6 1.0 CHD D:HEM202 3.4 46.2 1.0 CHC D:HEM202 3.4 45.8 1.0 CHB D:HEM202 3.5 51.8 1.0 ND1 D:HIS92 4.1 50.0 1.0 NE2 D:HIS63 4.2 56.3 1.0 C3C D:HEM202 4.2 46.6 1.0 C2C D:HEM202 4.2 44.3 1.0 CG D:HIS92 4.3 52.5 1.0 C3D D:HEM202 4.3 54.5 1.0 C2D D:HEM202 4.3 57.4 1.0 C3A D:HEM202 4.3 53.9 1.0 C2A D:HEM202 4.3 50.6 1.0 C2B D:HEM202 4.3 52.5 1.0 C3B D:HEM202 4.3 48.3 1.0 CG2 D:VAL67 4.7 50.4 1.0 CE1 D:HIS63 4.9 55.8 1.0

Z.Kostamo, M.A.Ortega. Installation of Hbg- Makassar By Base Editing Restores Hemoglobin Function: A Transformative Therapy For Sickle Cell Disease To Be Published.