Chlorine in PDB 5bqq: Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30

The structure of Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30, PDB code: 5bqq was solved by A.M.Brzozowski, J.P.Turkenburg, J.Jiracek, L.Zakova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.82 / 1.54
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	60.992, 60.992, 81.919, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 19.5

The structure of Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30 (pdb code 5bqq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30, PDB code: 5bqq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:10.6 occ:1.00 ZN B:ZN101 2.2 9.5 1.0 O B:HOH212 3.4 17.9 1.0 NE2 B:HIS10 3.5 9.8 1.0 NE2 F:HIS10 3.5 10.9 1.0 NE2 J:HIS10 3.6 10.2 1.0 CB B:LEU6 3.7 9.8 1.0 CB J:LEU6 3.7 10.2 1.0 CB F:LEU6 3.8 12.9 1.0 CD2 F:HIS10 4.0 10.3 1.0 CD2 B:HIS10 4.0 9.7 1.0 CD1 B:LEU6 4.0 11.1 1.0 CD2 J:HIS10 4.0 9.2 1.0 CD1 J:LEU6 4.1 13.9 1.0 CD1 F:LEU6 4.1 14.8 1.0 CG F:LEU6 4.3 12.9 1.0 CG B:LEU6 4.4 10.2 1.0 CG J:LEU6 4.5 11.7 1.0 CE1 B:HIS10 4.6 13.4 1.0 CE1 J:HIS10 4.6 12.4 1.0 CE1 F:HIS10 4.6 14.3 1.0 CD2 F:LEU6 4.6 14.9 1.0 O F:LEU6 4.7 12.1 1.0 CA F:LEU6 4.7 12.1 1.0 C J:LEU6 4.7 10.0 1.0 CA B:LEU6 4.8 9.5 1.0 O J:LEU6 4.8 10.7 1.0 O B:LEU6 4.8 9.8 1.0 CA J:LEU6 4.8 10.5 1.0 C F:LEU6 4.8 12.9 1.0 C B:LEU6 4.8 9.8 1.0 CD2 B:LEU6 4.9 10.8 1.0

Chlorine binding site 2 out of 2 in the Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Insulin with Intra-Chain Chemical Crosslink Between Modified B27 and B30 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl102 b:10.4 occ:1.00 ZN D:ZN101 2.2 9.5 1.0 O D:HOH212 3.5 17.3 1.0 NE2 D:HIS10 3.5 10.1 1.0 NE2 L:HIS10 3.5 10.5 1.0 NE2 H:HIS10 3.6 10.8 1.0 CB H:LEU6 3.7 10.3 1.0 CB D:LEU6 3.8 10.6 1.0 CB L:LEU6 3.8 12.0 1.0 CD2 L:HIS10 4.0 10.2 1.0 CD2 D:HIS10 4.0 10.2 1.0 CD2 H:HIS10 4.0 8.6 1.0 CD1 D:LEU6 4.0 11.0 1.0 CD1 H:LEU6 4.1 14.2 1.0 CD1 L:LEU6 4.1 15.0 1.0 CG D:LEU6 4.4 10.1 1.0 CG L:LEU6 4.4 12.6 1.0 CG H:LEU6 4.5 11.4 1.0 CE1 D:HIS10 4.6 13.6 1.0 CE1 L:HIS10 4.6 13.3 1.0 CE1 H:HIS10 4.6 12.2 1.0 CD2 L:LEU6 4.7 14.4 1.0 C H:LEU6 4.7 10.1 1.0 CA L:LEU6 4.8 11.0 1.0 O L:LEU6 4.8 11.2 1.0 O H:LEU6 4.8 10.5 1.0 CA H:LEU6 4.8 10.5 1.0 CA D:LEU6 4.8 9.5 1.0 O D:LEU6 4.8 10.0 1.0 C D:LEU6 4.9 10.6 1.0 C L:LEU6 4.9 11.7 1.0 CD2 D:LEU6 4.9 10.8 1.0

J.Vikova, M.Collinsova, E.Kletvikova, M.Budesinsky, V.Kaplan, L.Zakova, V.Veverka, R.Hexnerova, R.J.Avino, J.Strakova, I.Selicharova, V.Vanek, D.W.Wright, C.J.Watson, J.P.Turkenburg, A.M.Brzozowski, J.Jiracek. Rational Steering of Insulin Binding Specificity By Intra-Chain Chemical Crosslinking. Sci Rep V. 6 19431 2016.
ISSN: ESSN 2045-2322
PubMed: 26792393
DOI: 10.1038/SREP19431