Chlorine in PDB 4rol: Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives

The structure of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives, PDB code: 4rol was solved by A.M.Omar, M.A.Mahran, M.N.Ghatge, N.Chowdhury, F.H.A.Bamane, M.E.El-Araby, O.Abdulmalik, M.K.Safo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.97 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.645, 76.570, 53.198, 90.00, 98.02, 90.00
R / Rfree (%)	18.2 / 20.5

The structure of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives (pdb code 4rol). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives, PDB code: 4rol:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


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 Imidazolylacryloyl Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:35.6 occ:1.00 CL1 A:3U7202 0.0 35.6 1.0 C13 A:3U7202 1.8 35.5 1.0 O C:THR137 2.7 10.4 1.0 C8 A:3U7202 2.8 35.8 1.0 C12 A:3U7202 2.9 35.1 1.0 C6 A:3U7202 3.1 36.9 1.0 O7 A:3U7202 3.2 36.5 1.0 CL2 A:3U7202 3.2 35.1 1.0 CB C:THR137 3.4 10.6 1.0 C C:THR137 3.6 10.4 1.0 OG1 C:THR137 3.6 10.7 1.0 CB C:TYR140 3.7 11.2 1.0 C5 A:3U7202 4.0 37.3 1.0 CA C:THR137 4.1 10.6 1.0 O C:HOH358 4.1 16.9 1.0 CG C:TYR140 4.1 11.4 1.0 CG C:PRO95 4.2 10.7 1.0 C9 A:3U7202 4.2 35.4 1.0 C11 A:3U7202 4.3 34.4 1.0 C4 A:3U7202 4.3 37.7 1.0 CG2 C:THR137 4.5 10.9 1.0 CD2 C:TYR140 4.5 11.7 1.0 N C:SER138 4.7 10.9 1.0 CD1 C:TYR140 4.7 12.0 1.0 CB C:PRO95 4.8 11.2 1.0 C10 A:3U7202 4.8 34.3 1.0 N C:TYR140 4.8 11.1 1.0 CA C:TYR140 4.8 11.0 1.0 O C:HOH506 4.8 39.1 1.0

Chlorine binding site 2 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:35.1 occ:1.00 CL2 A:3U7202 0.0 35.1 1.0 C12 A:3U7202 1.7 35.1 1.0 C13 A:3U7202 2.8 35.5 1.0 O C:THR137 2.8 10.4 1.0 C11 A:3U7202 2.8 34.4 1.0 O17 A:3U7202 2.9 32.9 1.0 O C:SER138 3.0 11.7 1.0 C C:SER138 3.2 11.6 1.0 CL1 A:3U7202 3.2 35.6 1.0 C16 A:3U7202 3.3 33.6 1.0 CA C:SER138 3.3 11.3 1.0 O C:HOH451 3.6 36.5 1.0 C C:THR137 3.7 10.4 1.0 O C:HOH358 3.8 16.9 1.0 N C:LYS139 4.0 11.8 1.0 N C:SER138 4.0 10.9 1.0 N C:TYR140 4.1 11.1 1.0 C8 A:3U7202 4.2 35.8 1.0 C10 A:3U7202 4.2 34.3 1.0 O C:ARG141 4.4 12.5 1.0 N C:ARG141 4.5 11.0 1.0 CB C:SER138 4.6 11.6 1.0 CG2 A:VAL1 4.6 27.0 1.0 CB C:TYR140 4.6 11.2 1.0 CA C:LYS139 4.6 12.4 1.0 C9 A:3U7202 4.7 35.4 1.0 C18 A:3U7202 4.7 32.4 1.0 C C:LYS139 4.7 11.6 1.0 CA C:TYR140 4.8 11.0 1.0

Chlorine binding site 3 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:35.0 occ:1.00 CL1 C:3U7202 0.0 35.0 1.0 C13 C:3U7202 1.8 35.2 1.0 C12 C:3U7202 2.8 35.0 1.0 C8 C:3U7202 2.9 35.6 1.0 C6 C:3U7202 3.0 36.2 1.0 CL2 C:3U7202 3.2 34.6 1.0 O7 C:3U7202 3.3 36.2 1.0 CG A:PRO95 3.7 10.6 1.0 O A:THR137 3.7 11.0 1.0 CB A:TYR140 3.7 10.0 1.0 CH2 D:TRP37 4.0 9.9 1.0 CZ3 D:TRP37 4.1 10.2 1.0 CG A:TYR140 4.2 10.7 1.0 C11 C:3U7202 4.2 34.8 1.0 C9 C:3U7202 4.2 35.2 1.0 O A:HOH517 4.2 43.1 1.0 CB A:THR137 4.3 10.8 1.0 CD1 A:TYR140 4.4 11.0 1.0 C5 C:3U7202 4.5 36.6 1.0 CB A:PRO95 4.6 10.2 1.0 OG1 A:THR137 4.6 11.3 1.0 C A:THR137 4.7 10.8 1.0 CZ2 D:TRP37 4.7 10.0 1.0 C10 C:3U7202 4.7 34.8 1.0 O C:HOH468 4.9 45.4 1.0 NE A:ARG141 4.9 11.6 1.0 CD A:PRO95 4.9 10.1 1.0 O C:HOH493 4.9 36.8 1.0 CE3 D:TRP37 5.0 9.6 1.0

Chlorine binding site 4 out of 4 in the Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Deoxyhemoglobin in Complex with Imidazolylacryloyl Derivatives within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:34.6 occ:1.00 CL2 C:3U7202 0.0 34.6 1.0 C12 C:3U7202 1.7 35.0 1.0 C13 C:3U7202 2.8 35.2 1.0 C11 C:3U7202 2.8 34.8 1.0 O A:THR137 2.8 11.0 1.0 O17 C:3U7202 3.1 34.9 1.0 O C:HOH493 3.1 36.8 1.0 C16 C:3U7202 3.2 34.7 1.0 CL1 C:3U7202 3.2 35.0 1.0 N A:TYR140 3.4 10.8 1.0 O A:SER138 3.6 12.5 1.0 CB A:TYR140 3.6 10.0 1.0 N A:ARG141 3.6 11.1 1.0 C A:SER138 3.7 11.7 1.0 CA A:TYR140 3.9 10.5 1.0 C A:THR137 4.0 10.8 1.0 O A:HOH548 4.0 36.5 1.0 CG A:ARG141 4.1 11.9 1.0 CA A:SER138 4.1 11.4 1.0 C10 C:3U7202 4.1 34.8 1.0 N A:LYS139 4.1 11.4 1.0 C8 C:3U7202 4.2 35.6 1.0 O A:ARG141 4.2 12.9 1.0 C A:TYR140 4.2 10.9 1.0 C A:LYS139 4.3 11.1 1.0 N A:SER138 4.5 10.8 1.0 C18 C:3U7202 4.5 34.2 1.0 CA A:LYS139 4.6 11.5 1.0 CA A:ARG141 4.6 11.9 1.0 C9 C:3U7202 4.7 35.2 1.0 CG A:TYR140 4.7 10.7 1.0 O A:HOH406 4.8 18.9 1.0 C A:ARG141 4.8 12.4 1.0 CB A:ARG141 4.9 11.4 1.0 C19 C:3U7202 5.0 33.5 1.0 N C:VAL1 5.0 31.8 1.0

A.M.Omar, M.A.Mahran, M.N.Ghatge, N.Chowdhury, F.H.A.Bamane, M.E.El-Araby, O.Abdulmalik, M.K.Safo. Identification of A Novel Class of Covalent Modifiers of Hemoglobin As Potential Antisickling Agents Org.Biomol.Chem. 2015.
ISSN: ESSN 1477-0539