Iron in PDB 6bwu: Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3

The structure of Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3, PDB code: 6bwu was solved by F.N.Musayev, R.M.Safo, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.81 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.300, 53.300, 191.966, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 26.5

The binding sites of Iron atom in the Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3 (pdb code 6bwu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3, PDB code: 6bwu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3


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 Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:24.0 occ:1.00 FE A:HEM202 0.0 24.0 1.0 C A:CMO201 2.0 17.3 1.0 ND A:HEM202 2.0 23.7 1.0 NA A:HEM202 2.1 25.0 1.0 NC A:HEM202 2.1 19.8 1.0 NB A:HEM202 2.2 21.7 1.0 NE2 A:HIS87 2.3 23.7 1.0 C4D A:HEM202 3.0 23.8 1.0 C1A A:HEM202 3.0 24.9 1.0 C1D A:HEM202 3.1 21.7 1.0 O A:CMO201 3.1 32.2 1.0 C4C A:HEM202 3.1 19.7 1.0 C4A A:HEM202 3.1 23.6 1.0 C1B A:HEM202 3.1 23.7 1.0 C1C A:HEM202 3.1 20.9 1.0 C4B A:HEM202 3.2 21.4 1.0 CD2 A:HIS87 3.3 22.0 1.0 CE1 A:HIS87 3.3 26.1 1.0 CHA A:HEM202 3.4 23.4 1.0 CHD A:HEM202 3.5 20.3 1.0 CHB A:HEM202 3.5 24.1 1.0 CHC A:HEM202 3.6 20.7 1.0 C3D A:HEM202 4.3 25.9 1.0 C2A A:HEM202 4.3 27.4 1.0 C2D A:HEM202 4.3 27.4 1.0 C3A A:HEM202 4.3 26.9 1.0 C3C A:HEM202 4.3 21.5 1.0 C2C A:HEM202 4.3 20.4 1.0 C2B A:HEM202 4.4 22.4 1.0 C3B A:HEM202 4.4 22.2 1.0 ND1 A:HIS87 4.4 24.5 1.0 CG A:HIS87 4.4 22.2 1.0 NE2 A:HIS58 4.6 31.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3


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 Carboxyhemoglobin in Complex with Beta CYS93 Modifying Agent, TD3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:35.2 occ:1.00 FE B:HEM202 0.0 35.2 1.0 NA B:HEM202 2.0 36.1 1.0 C B:CMO201 2.0 33.8 1.0 ND B:HEM202 2.1 36.2 1.0 NB B:HEM202 2.1 32.7 1.0 NC B:HEM202 2.2 33.1 1.0 NE2 B:HIS92 2.3 30.4 1.0 O B:CMO201 3.0 36.8 1.0 C1A B:HEM202 3.0 34.4 1.0 CD2 B:HIS92 3.0 33.1 1.0 C4A B:HEM202 3.1 35.8 1.0 C4D B:HEM202 3.1 37.6 1.0 C4C B:HEM202 3.1 33.7 1.0 C1B B:HEM202 3.1 32.1 1.0 C1C B:HEM202 3.1 33.9 1.0 C1D B:HEM202 3.1 37.8 1.0 C4B B:HEM202 3.2 32.9 1.0 CHA B:HEM202 3.4 37.7 1.0 CE1 B:HIS92 3.5 35.9 1.0 CHB B:HEM202 3.5 33.0 1.0 CHD B:HEM202 3.5 32.5 1.0 CHC B:HEM202 3.5 29.8 1.0 C2A B:HEM202 4.2 36.9 1.0 C3A B:HEM202 4.3 35.1 1.0 CG B:HIS92 4.3 33.1 1.0 C3C B:HEM202 4.3 33.1 1.0 C2C B:HEM202 4.3 36.3 1.0 C3D B:HEM202 4.3 36.1 1.0 C2B B:HEM202 4.3 31.6 1.0 C2D B:HEM202 4.3 36.7 1.0 C3B B:HEM202 4.4 31.7 1.0 ND1 B:HIS92 4.5 37.4 1.0 NE2 B:HIS63 4.7 43.2 1.0

A.Nakagawa, M.Ferrari, G.Schleifer, M.K.Cooper, C.Liu, B.Yu, L.Berra, E.S.Klings, R.S.Safo, Q.Chen, F.N.Musayev, M.K.Safo, O.Abdulmalik, D.B.Bloch, W.M.Zapol. A Triazole Disulfide Compound Increases the Affinity of Hemoglobin For Oxygen and Reduces the Sickling of Human Sickle Cells. Mol. Pharm. V. 15 1954 2018.
ISSN: ESSN 1543-8392
PubMed: 29634905
DOI: 10.1021/ACS.MOLPHARMACEUT.8B00108