Chlorine in PDB 5hrq: Insulin with Proline Analog Hzp at Position B28 in the R6 State

The structure of Insulin with Proline Analog Hzp at Position B28 in the R6 State, PDB code: 5hrq was solved by S.A.Lieblich, K.Y.Fang, J.K.B.Cahn, D.A.Tirrell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.70 / 1.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.156, 60.680, 60.665, 90.00, 110.82, 90.00
R / Rfree (%)	13.5 / 16.8

The structure of Insulin with Proline Analog Hzp at Position B28 in the R6 State also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Insulin with Proline Analog Hzp at Position B28 in the R6 State (pdb code 5hrq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Insulin with Proline Analog Hzp at Position B28 in the R6 State, PDB code: 5hrq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Insulin with Proline Analog Hzp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Insulin with Proline Analog Hzp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl101 b:14.5 occ:1.00 ZN B:ZN301 2.2 12.7 1.0 O F:HOH213 3.5 34.0 1.0 NE2 B:HIS10 3.5 14.2 1.0 NE2 J:HIS10 3.5 12.7 1.0 NE2 F:HIS10 3.5 12.9 1.0 CB B:LEU6 3.8 13.4 1.0 CB F:LEU6 3.8 17.2 1.0 CB J:LEU6 3.8 14.8 1.0 CD1 J:LEU6 3.9 19.3 1.0 CD2 B:HIS10 4.0 12.4 1.0 CD2 J:HIS10 4.0 12.0 1.0 CD2 F:HIS10 4.0 12.6 1.0 CD1 F:LEU6 4.1 20.5 1.0 CD1 B:LEU6 4.1 17.7 1.0 CG J:LEU6 4.4 16.0 1.0 CG F:LEU6 4.5 17.7 1.0 CG B:LEU6 4.5 15.4 1.0 CE1 B:HIS10 4.6 20.2 1.0 CE1 J:HIS10 4.6 16.2 1.0 CE1 F:HIS10 4.6 16.1 1.0 O B:LEU6 4.8 14.1 1.0 C B:LEU6 4.8 13.0 1.0 CA B:LEU6 4.8 13.3 1.0 CA F:LEU6 4.8 15.3 1.0 O F:LEU6 4.9 16.2 1.0 C F:LEU6 4.9 15.3 1.0 CA J:LEU6 4.9 12.2 1.0 O J:LEU6 4.9 13.5 1.0 CD2 F:LEU6 4.9 19.5 1.0 C J:LEU6 4.9 12.3 1.0 CD2 J:LEU6 5.0 16.5 1.0

Chlorine binding site 2 out of 2 in the Insulin with Proline Analog Hzp at Position B28 in the R6 State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Insulin with Proline Analog Hzp at Position B28 in the R6 State within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl101 b:14.5 occ:1.00 ZN D:ZN101 2.2 12.3 1.0 NE2 H:HIS10 3.5 12.9 1.0 NE2 L:HIS10 3.5 11.8 1.0 NE2 D:HIS10 3.6 12.3 1.0 CB L:LEU6 3.8 14.1 1.0 CB H:LEU6 3.8 14.5 1.0 CB D:LEU6 3.8 14.6 1.0 CD2 H:HIS10 3.9 11.4 1.0 CD1 L:LEU6 3.9 19.6 1.0 CD2 L:HIS10 4.0 11.2 1.0 CD2 D:HIS10 4.0 12.4 1.0 CD1 H:LEU6 4.1 20.3 1.0 CD1 D:LEU6 4.1 18.7 1.0 CG L:LEU6 4.4 15.3 1.0 CG H:LEU6 4.5 18.4 1.0 CG D:LEU6 4.5 15.6 1.0 CE1 H:HIS10 4.6 17.7 1.0 CE1 L:HIS10 4.6 15.9 1.0 CE1 D:HIS10 4.6 15.7 1.0 O H:LEU6 4.7 14.2 1.0 C H:LEU6 4.8 12.4 1.0 O D:LEU6 4.8 15.7 1.0 CA H:LEU6 4.8 13.8 1.0 CA L:LEU6 4.8 12.1 1.0 CD2 L:LEU6 4.8 18.3 1.0 C D:LEU6 4.9 13.9 1.0 CA D:LEU6 4.9 14.7 1.0 O L:LEU6 4.9 13.1 1.0 C L:LEU6 4.9 12.2 1.0

S.A.Lieblich, K.Y.Fang, J.K.B.Cahn, J.Rawson, J.Lebon, H.T.Ku, D.A.Tirrell. 4S-Hydroxylation of Insulin at PROB28 Accelerates Hexamer Dissociation and Delays Fibrillation. J. Am. Chem. Soc. V. 139 8384 2017.
ISSN: ESSN 1520-5126
PubMed: 28598606
DOI: 10.1021/JACS.7B00794