Chlorine in PDB 5x2s: Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5.

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5., PDB code: 5x2s was solved by M.Ohki, S.-Y.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.99 / 2.39
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	228.603, 54.598, 138.444, 90.00, 103.18, 90.00
R / Rfree (%)	24.5 / 28.8

The structure of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5. also contains other interesting chemical elements:

Nickel	(Ni)	6 atoms
Iron	(Fe)	6 atoms

The binding sites of Chlorine atom in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5. (pdb code 5x2s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5., PDB code: 5x2s:

Chlorine binding site 1 out of 1 in the Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin After Adding 4 Mm Bezafibrate pH 6.5. within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl202 b:0.3 occ:1.00 CL I:PEM202 0.0 0.3 1.0 C4 I:PEM202 1.8 0.8 1.0 C5 I:PEM202 2.8 0.5 1.0 C3 I:PEM202 2.8 0.3 1.0 NZ I:LYS99 3.0 91.2 1.0 CE I:LYS99 3.6 89.6 1.0 CE1 J:TYR35 3.9 47.6 1.0 C6 I:PEM202 4.1 0.4 1.0 C2 I:PEM202 4.1 1.0 1.0 CZ2 J:TRP37 4.1 52.7 1.0 NH2 J:ARG104 4.2 93.3 1.0 CD1 J:TYR35 4.2 48.6 1.0 CH2 J:TRP37 4.3 54.1 1.0 CD2 J:LEU105 4.4 46.9 1.0 C1 I:PEM202 4.6 0.1 1.0 CZ J:TYR35 4.8 53.0 1.0 CD I:LYS99 4.9 82.8 1.0

N.Shibayama, M.Ohki, J.R.H.Tame, S.Y.Park. Direct Observation of Conformational Population Shifts in Crystalline Human Hemoglobin. J. Biol. Chem. V. 292 18258 2017.
ISSN: ESSN 1083-351X
PubMed: 28931607
DOI: 10.1074/JBC.M117.781146