Chlorine in PDB 5kdq: Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid

The structure of Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid, PDB code: 5kdq was solved by M.H.Ahmed, A.M.Omar, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.64 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.222, 80.830, 53.397, 90.00, 80.77, 90.00
R / Rfree (%)	19.2 / 25.7

The structure of Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid (pdb code 5kdq). 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 Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid, PDB code: 5kdq:

Chlorine binding site 1 out of 1 in the Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Deoxyhemoglobin in Complex with An Aryloxyalkanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:49.5 occ:1.00 CL1 C:KOH202 0.0 49.5 1.0 C10 C:KOH202 1.7 42.6 1.0 C9 C:KOH202 2.7 41.4 1.0 C12 C:KOH202 2.7 43.2 1.0 O A:THR137 2.9 24.8 1.0 O13 C:KOH202 3.0 41.6 1.0 O A:SER138 3.5 25.8 1.0 C14 C:KOH202 3.5 44.0 1.0 O C:HOH345 3.6 38.6 1.0 N A:TYR140 3.7 23.3 1.0 C A:SER138 3.8 28.8 1.0 CB A:TYR140 3.8 25.5 1.0 N A:ARG141 3.8 24.1 1.0 C6 C:KOH202 3.9 38.0 1.0 C8 C:KOH202 4.0 41.6 1.0 C A:THR137 4.0 23.8 1.0 CA A:TYR140 4.1 22.6 1.0 O A:ARG141 4.1 26.3 1.0 CA A:SER138 4.1 27.8 1.0 CG A:ARG141 4.1 27.1 1.0 O A:HOH343 4.3 26.3 1.0 N A:LYS139 4.4 28.0 1.0 C A:TYR140 4.4 23.9 1.0 C7 C:KOH202 4.5 33.4 1.0 C A:LYS139 4.6 24.8 1.0 N A:SER138 4.6 25.3 1.0 C15 C:KOH202 4.7 46.5 1.0 CA A:ARG141 4.7 26.6 1.0 C A:ARG141 4.8 27.6 1.0 CG A:TYR140 4.9 23.6 1.0 CA A:LYS139 4.9 28.4 1.0 CB A:ARG141 5.0 29.6 1.0

A.M.Omar, M.A.Mahran, M.S.Ghatge, F.H.Bamane, M.H.Ahmed, M.E.El-Araby, O.Abdulmalik, M.K.Safo. Aryloxyalkanoic Acids As Non-Covalent Modifiers of the Allosteric Properties of Hemoglobin. Molecules V. 21 2016.
ISSN: ESSN 1420-3049
PubMed: 27529207
DOI: 10.3390/MOLECULES21081057