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

Protein crystallography data

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

Other elements in 5bqq:

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

Chlorine Binding Sites:

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 5bqq

Go back to Chlorine Binding Sites List in 5bqq
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 5bqq

Go back to Chlorine Binding Sites List in 5bqq
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

Reference:

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
Page generated: Sat Dec 12 11:32:46 2020

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