Iron in PDB 7uvb: Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601

The structure of Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601, PDB code: 7uvb was solved by J.R.Partridge, E.Kaya, Q.Xu, Z.Li, S.C.Strutt, B.E.Cathers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.63 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.334, 58.881, 173.915, 90, 90, 90
R / Rfree (%)	21.5 / 27.7

The binding sites of Iron atom in the Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601 (pdb code 7uvb). 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 Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601, PDB code: 7uvb:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601


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 Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:84.2 occ:1.00 FE A:HEM201 0.0 84.2 1.0 C A:FOR202 1.1 130.0 1.0 ND A:HEM201 1.7 77.2 1.0 NA A:HEM201 1.9 75.0 1.0 NB A:HEM201 2.0 65.0 1.0 NC A:HEM201 2.0 58.5 1.0 O A:FOR202 2.3 129.9 1.0 NE2 A:HIS87 2.4 86.7 1.0 C1D A:HEM201 2.7 72.3 1.0 C4D A:HEM201 2.7 70.7 1.0 CE1 A:HIS87 2.8 86.6 1.0 C1A A:HEM201 2.9 70.6 1.0 C4A A:HEM201 2.9 65.8 1.0 C1B A:HEM201 2.9 57.3 1.0 C4C A:HEM201 2.9 56.4 1.0 C4B A:HEM201 2.9 55.6 1.0 C1C A:HEM201 3.1 50.3 1.0 CHD A:HEM201 3.2 61.0 1.0 CHA A:HEM201 3.2 74.1 1.0 CHB A:HEM201 3.3 64.2 1.0 CHC A:HEM201 3.4 48.0 1.0 CD2 A:HIS87 3.7 80.9 1.0 C2D A:HEM201 3.9 70.8 1.0 C3D A:HEM201 4.0 74.2 1.0 C2A A:HEM201 4.0 74.0 1.0 C3A A:HEM201 4.1 76.2 1.0 C2B A:HEM201 4.1 54.3 1.0 ND1 A:HIS87 4.1 87.8 1.0 C3B A:HEM201 4.1 49.1 1.0 C3C A:HEM201 4.2 52.6 1.0 C2C A:HEM201 4.2 48.9 1.0 NE2 A:HIS58 4.3 102.2 1.0 CG A:HIS87 4.5 82.6 1.0 CE1 A:HIS58 4.7 107.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601


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 Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:60.2 occ:1.00 FE B:HEM201 0.0 60.2 1.0 C B:FOR202 1.2 144.5 1.0 ND B:HEM201 1.8 67.0 1.0 NA B:HEM201 1.9 63.6 1.0 NB B:HEM201 2.0 62.7 1.0 NC B:HEM201 2.1 55.2 1.0 NE2 B:HIS92 2.2 65.8 1.0 O B:FOR202 2.4 142.9 1.0 CE1 B:HIS92 2.7 68.9 1.0 C4D B:HEM201 2.7 72.4 1.0 C1D B:HEM201 2.8 70.6 1.0 C1A B:HEM201 2.9 72.4 1.0 C1B B:HEM201 3.0 63.9 1.0 C4A B:HEM201 3.0 73.7 1.0 C4C B:HEM201 3.0 57.3 1.0 C4B B:HEM201 3.0 63.3 1.0 C1C B:HEM201 3.1 58.8 1.0 CHA B:HEM201 3.2 74.1 1.0 CHD B:HEM201 3.3 67.2 1.0 CD2 B:HIS92 3.4 61.8 1.0 CHB B:HEM201 3.4 67.3 1.0 CHC B:HEM201 3.5 55.1 1.0 ND1 B:HIS92 3.9 73.7 1.0 C3D B:HEM201 4.0 80.0 1.0 C2D B:HEM201 4.0 85.4 1.0 C2A B:HEM201 4.1 69.7 1.0 C3A B:HEM201 4.2 66.2 1.0 C2B B:HEM201 4.2 65.2 1.0 C3C B:HEM201 4.2 54.6 1.0 C2C B:HEM201 4.2 54.4 1.0 C3B B:HEM201 4.3 57.9 1.0 CG B:HIS92 4.3 68.1 1.0 NE2 B:HIS63 4.5 81.9 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601


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 Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe201 b:34.1 occ:1.00 FE C:HEM201 0.0 34.1 1.0 C C:FOR202 1.1 83.8 1.0 ND C:HEM201 1.8 46.9 1.0 NA C:HEM201 1.9 42.5 1.0 NC C:HEM201 2.0 29.9 1.0 NB C:HEM201 2.1 36.4 1.0 NE2 C:HIS87 2.2 32.2 1.0 O C:FOR202 2.3 68.4 1.0 C1D C:HEM201 2.8 43.1 1.0 C4D C:HEM201 2.8 43.3 1.0 C1A C:HEM201 2.9 44.4 1.0 C4C C:HEM201 2.9 31.2 1.0 C4A C:HEM201 3.0 39.8 1.0 C4B C:HEM201 3.0 31.2 1.0 C1C C:HEM201 3.0 29.4 1.0 C1B C:HEM201 3.0 30.2 1.0 CD2 C:HIS87 3.1 41.0 1.0 CHD C:HEM201 3.2 33.8 1.0 CE1 C:HIS87 3.3 37.8 1.0 CHA C:HEM201 3.3 42.3 1.0 CHC C:HEM201 3.3 28.8 1.0 CHB C:HEM201 3.4 31.7 1.0 C2D C:HEM201 4.0 40.4 1.0 C3D C:HEM201 4.0 41.2 1.0 C2A C:HEM201 4.1 47.5 1.0 C3A C:HEM201 4.1 41.1 1.0 C3C C:HEM201 4.1 35.5 1.0 C2C C:HEM201 4.1 33.2 1.0 C2B C:HEM201 4.2 36.5 1.0 C3B C:HEM201 4.2 26.7 1.0 CG C:HIS87 4.3 41.4 1.0 ND1 C:HIS87 4.3 35.4 1.0 NE2 C:HIS58 4.4 51.4 1.0 CE1 C:HIS58 4.9 58.0 1.0 CG2 C:VAL62 5.0 40.3 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601


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 Carbonmonoxy Hemoglobin S (Liganded Sickle Cell Hemoglobin) Complexed with GBT021601 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe201 b:81.4 occ:1.00 FE D:HEM201 0.0 81.4 1.0 C D:FOR202 0.7 114.2 1.0 ND D:HEM201 1.8 85.3 1.0 NA D:HEM201 1.9 91.0 1.0 O D:FOR202 2.0 107.0 1.0 NB D:HEM201 2.0 78.2 1.0 NC D:HEM201 2.0 79.0 1.0 CE1 D:HIS92 2.7 85.4 1.0 C4D D:HEM201 2.8 92.3 1.0 C1D D:HEM201 2.8 83.9 1.0 C1A D:HEM201 2.9 97.1 1.0 NE2 D:HIS92 2.9 83.0 1.0 C4B D:HEM201 2.9 72.2 1.0 C1B D:HEM201 2.9 82.1 1.0 C4A D:HEM201 3.0 93.1 1.0 C4C D:HEM201 3.0 80.8 1.0 C1C D:HEM201 3.0 73.0 1.0 CHA D:HEM201 3.2 97.7 1.0 CHD D:HEM201 3.3 79.1 1.0 CHC D:HEM201 3.4 67.3 1.0 CHB D:HEM201 3.4 89.0 1.0 ND1 D:HIS92 3.7 87.1 1.0 CD2 D:HIS92 4.0 80.6 1.0 C3D D:HEM201 4.0 94.0 1.0 C2D D:HEM201 4.0 88.2 1.0 C2A D:HEM201 4.0 103.2 1.0 C3A D:HEM201 4.1 100.8 1.0 C2B D:HEM201 4.1 78.3 1.0 C3B D:HEM201 4.2 82.2 1.0 C3C D:HEM201 4.2 74.1 1.0 C2C D:HEM201 4.2 66.6 1.0 CG D:HIS92 4.4 79.2 1.0 NE2 D:HIS63 4.5 113.7 1.0 CE1 D:HIS63 4.7 111.4 1.0 CG2 D:VAL67 4.8 88.2 1.0

K.Dufu, C.Alt, S.Strutt, J.Partridge, T.Tang, V.Siu, H.Liao-Zou, P.Rademacher, A.T.Williams, C.R.Muller, X.Geng, M.P.Pochron, A.N.Dang, P.Cabrales, Z.Li, D.Oksenberg, B.E.Cathers. GBT021601 Improves Red Blood Cell Health and the Pathophysiology of Sickle Cell Disease in A Murine Model. Br.J.Haematol. 2023.
ISSN: ISSN 0007-1048
PubMed: 36960712
DOI: 10.1111/BJH.18771