Chlorine in PDB 6tyh: Four-Disulfide Insulin Analog A22/B22

The structure of Four-Disulfide Insulin Analog A22/B22, PDB code: 6tyh was solved by A.D.Blakely, X.Xiong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.60 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.231, 61.821, 60.468, 90.00, 112.81, 90.00
R / Rfree (%)	16.2 / 19.6

The structure of Four-Disulfide Insulin Analog A22/B22 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Four-Disulfide Insulin Analog A22/B22 (pdb code 6tyh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Four-Disulfide Insulin Analog A22/B22, PDB code: 6tyh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Four-Disulfide Insulin Analog A22/B22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Four-Disulfide Insulin Analog A22/B22 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:22.4 occ:1.00 ZN B:ZN101 2.2 20.0 1.0 O L:HOH221 3.0 45.7 1.0 NE2 B:HIS10 3.4 22.6 1.0 NE2 F:HIS10 3.5 20.5 1.0 NE2 L:HIS10 3.5 19.5 1.0 CB B:LEU6 3.8 20.9 1.0 CB L:LEU6 3.9 20.8 1.0 CB F:LEU6 3.9 26.3 1.0 CD2 F:HIS10 3.9 22.0 1.0 CD2 B:HIS10 3.9 22.6 1.0 CD2 L:HIS10 4.0 16.4 1.0 CD1 L:LEU6 4.1 31.6 1.0 CD1 B:LEU6 4.2 21.1 1.0 CD1 F:LEU6 4.2 37.2 1.0 CG L:LEU6 4.4 24.6 1.0 CE1 B:HIS10 4.5 24.9 1.0 CE1 F:HIS10 4.6 24.1 1.0 CG F:LEU6 4.6 33.4 1.0 CG B:LEU6 4.6 22.6 1.0 O F:LEU6 4.6 23.3 1.0 CE1 L:HIS10 4.7 26.7 1.0 CD2 L:LEU6 4.7 27.7 1.0 C F:LEU6 4.7 27.1 1.0 O B:LEU6 4.7 20.2 1.0 C B:LEU6 4.8 19.4 1.0 CA B:LEU6 4.9 18.9 1.0 CA L:LEU6 4.9 19.7 1.0 CA F:LEU6 4.9 24.0 1.0 O L:LEU6 4.9 21.7 1.0 C1 B:ACN103 5.0 42.2 1.0 C L:LEU6 5.0 21.9 1.0

Chlorine binding site 2 out of 2 in the Four-Disulfide Insulin Analog A22/B22


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Four-Disulfide Insulin Analog A22/B22 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl101 b:20.1 occ:1.00 ZN D:ZN101 2.2 18.3 1.0 O J:HOH227 3.2 33.1 1.0 NE2 H:HIS10 3.5 19.2 1.0 NE2 J:HIS10 3.5 20.1 1.0 NE2 D:HIS10 3.5 22.6 1.0 CB J:LEU6 3.8 16.6 1.0 CB H:LEU6 3.9 20.4 1.0 CB D:LEU6 3.9 20.4 1.0 CD2 H:HIS10 3.9 19.0 1.0 CD2 J:HIS10 4.0 17.5 1.0 CD2 D:HIS10 4.0 20.6 1.0 CD1 J:LEU6 4.1 21.6 1.0 CD1 D:LEU6 4.1 25.6 1.0 CD1 H:LEU6 4.3 26.9 1.0 CG J:LEU6 4.5 21.0 1.0 CG D:LEU6 4.5 21.8 1.0 CE1 H:HIS10 4.6 21.5 1.0 CG H:LEU6 4.6 22.0 1.0 CE1 D:HIS10 4.6 25.9 1.0 CE1 J:HIS10 4.7 24.4 1.0 O H:LEU6 4.8 19.9 1.0 O J:LEU6 4.8 20.1 1.0 C H:LEU6 4.8 18.7 1.0 O D:LEU6 4.8 19.9 1.0 C J:LEU6 4.9 18.6 1.0 CA J:LEU6 4.9 17.8 1.0 CA H:LEU6 4.9 18.5 1.0 C D:LEU6 4.9 19.3 1.0 CA D:LEU6 4.9 19.9 1.0 O J:HOH216 5.0 36.2 1.0

X.Xiong, A.D.Blakely. Novel Four-Disulfide Insulin Analog with High Aggregation Stability and Potency Chem Sci 2019.
ISSN: ESSN 2041-6539
DOI: 10.1039/C9SC04555D