Bromine in PDB 5uhr: Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template

The structure of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template, PDB code: 5uhr was solved by Y.Wang, A.G.Kreutzer, J.S.Nowick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.96 / 1.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	33.876, 33.876, 99.054, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 26.5

The structure of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Bromine atom in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template (pdb code 5uhr). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template, PDB code: 5uhr:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template within 5.0Å range: probe atom residue distance (Å) B Occ A:Br14 b:51.3 occ:1.00 BR A:A8E14 0.0 51.3 1.0 CG A:A8E14 1.9 41.4 1.0 CD1 A:A8E14 2.8 44.3 1.0 CB A:A8E14 2.8 29.4 1.0 HD1 A:A8E14 2.9 53.2 1.0 HBA A:A8E14 3.0 35.2 1.0 HD2 C:PHE6 3.0 35.2 1.0 HE1 A:PHE6 3.0 27.7 1.0 HB A:A8E14 3.0 35.2 1.0 HZ A:PHE6 3.0 26.5 1.0 HE2 C:PHE6 3.1 37.9 1.0 H13 C:HAO12 3.6 35.4 1.0 CE1 A:PHE6 3.6 23.1 1.0 CD2 C:PHE6 3.6 29.4 1.0 CZ A:PHE6 3.6 22.1 1.0 HB3 A:ALA4 3.7 21.7 1.0 CE2 C:PHE6 3.7 31.6 1.0 HB3 C:ALA4 3.8 27.1 1.0 HD1A A:A8E14 3.8 53.2 1.0 C13 C:HAO12 3.8 29.5 1.0 HB1 A:ALA4 4.0 21.7 1.0 HD1 C:A8E14 4.0 77.9 1.0 HB1 C:ALA4 4.1 27.1 1.0 CB A:ALA4 4.2 18.1 1.0 N20 C:HAO12 4.2 29.8 1.0 C19 C:HAO12 4.2 30.6 1.0 CA A:A8E14 4.2 20.7 1.0 HN20 C:HAO12 4.2 35.8 1.0 HB2 A:ALA4 4.3 21.7 1.0 O C:ALA4 4.3 27.6 1.0 CB C:ALA4 4.4 22.5 1.0 C12 C:HAO12 4.4 30.8 1.0 HA A:A8E14 4.5 24.8 1.0 C21 C:HAO12 4.6 32.1 1.0 C C:ALA4 4.6 26.8 1.0 HA C:ASN5 4.6 36.0 1.0 O11 C:HAO12 4.7 31.7 1.0 C10 C:HAO12 4.7 31.0 1.0 N A:A8E14 4.8 14.3 1.0 HN A:A8E14 4.8 17.2 1.0 CG C:PHE6 4.9 28.5 1.0 CD1 A:PHE6 4.9 22.4 1.0 CE2 A:PHE6 4.9 22.3 1.0 CD1 C:A8E14 4.9 64.9 1.0 HB3 C:PHE6 4.9 31.3 1.0 CZ C:PHE6 5.0 33.2 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template within 5.0Å range: probe atom residue distance (Å) B Occ B:Br14 b:45.1 occ:1.00 BR B:A8E14 0.0 45.1 1.0 CG B:A8E14 1.9 34.8 1.0 CD1 B:A8E14 2.7 29.4 1.0 HA B:A8E14 2.7 28.7 1.0 HD1A B:A8E14 2.8 35.3 1.0 CB B:A8E14 2.9 30.1 1.0 HD1A D:A8E14 3.1 48.5 1.0 H13 D:HAO12 3.1 31.1 1.0 HD1 D:PHE6 3.2 32.4 1.0 HE1 D:PHE6 3.2 33.6 1.0 CA B:A8E14 3.3 23.9 1.0 HBA B:A8E14 3.3 36.1 1.0 C13 D:HAO12 3.5 25.9 1.0 HB3 D:ALA4 3.5 34.6 1.0 N20 D:HAO12 3.7 26.6 1.0 HB2 B:ALA4 3.7 26.4 1.0 HN20 D:HAO12 3.7 31.9 1.0 O D:ALA4 3.8 26.0 1.0 HD1 B:A8E14 3.8 35.3 1.0 HB B:A8E14 3.8 36.1 1.0 C19 D:HAO12 3.8 26.6 1.0 CE1 D:PHE6 3.9 28.0 1.0 CD1 D:PHE6 3.9 27.0 1.0 HB3 B:ALA4 4.0 26.4 1.0 CD1 D:A8E14 4.0 40.4 1.0 C21 D:HAO12 4.0 28.9 1.0 N B:A8E14 4.1 18.2 1.0 CB B:ALA4 4.1 21.9 1.0 HB1 B:ALA4 4.2 26.4 1.0 O11 D:HAO12 4.2 23.4 1.0 HA D:ASN5 4.2 31.2 1.0 HB1 D:ALA4 4.3 34.6 1.0 C D:ALA4 4.3 25.6 1.0 CB D:ALA4 4.3 28.9 1.0 C12 D:HAO12 4.3 25.1 1.0 HD1 D:A8E14 4.4 48.5 1.0 O22 D:HAO12 4.4 29.9 1.0 C23 D:HAO12 4.5 31.2 1.0 HN B:A8E14 4.6 21.9 1.0 C B:A8E14 4.6 25.6 1.0 C10 D:HAO12 4.7 24.1 1.0 CG D:A8E14 4.7 42.2 1.0 C B:LYS13 4.7 30.9 1.0 O B:LYS13 4.8 30.4 1.0 C18 D:HAO12 4.8 27.9 1.0 O5 D:HAO12 4.8 30.5 1.0 N D:ASN5 4.9 26.4 1.0 BR D:A8E14 4.9 48.3 1.0 CA D:ALA4 4.9 28.1 1.0 CA D:ASN5 5.0 26.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template within 5.0Å range: probe atom residue distance (Å) B Occ C:Br14 b:61.4 occ:1.00 BR C:A8E14 0.0 61.4 1.0 CG C:A8E14 1.9 61.7 1.0 HBA C:A8E14 2.8 69.6 1.0 CB C:A8E14 2.9 58.0 1.0 CD1 C:A8E14 2.9 64.9 1.0 HD1 C:A8E14 3.0 77.9 1.0 HB2 C:ALA4 3.1 27.1 1.0 HG13 D:VAL8 3.2 35.4 1.0 HB C:A8E14 3.2 69.6 1.0 HD1 A:PHE6 3.3 26.9 1.0 HG22 D:VAL8 3.5 37.6 1.0 HB1 C:ALA4 3.5 27.1 1.0 CB C:ALA4 3.7 22.5 1.0 HG11 D:VAL8 3.7 35.4 1.0 O11 A:HAO12 3.8 20.3 1.0 C10 A:HAO12 3.9 21.9 1.0 HD1A C:A8E14 3.9 77.9 1.0 CG1 D:VAL8 3.9 29.5 1.0 HB3 C:ALA4 4.0 27.1 1.0 CD1 A:PHE6 4.0 22.4 1.0 HG21 D:VAL8 4.0 37.6 1.0 C12 A:HAO12 4.1 23.0 1.0 HB2 A:PHE6 4.1 23.2 1.0 CG2 D:VAL8 4.2 31.3 1.0 CA C:A8E14 4.2 51.2 1.0 N9 A:HAO12 4.4 23.5 1.0 C13 A:HAO12 4.4 21.7 1.0 HE1 A:PHE6 4.4 27.7 1.0 H13 A:HAO12 4.4 26.1 1.0 CE1 A:PHE6 4.6 23.1 1.0 CB D:VAL8 4.6 27.5 1.0 HN C:A8E14 4.6 46.8 1.0 HG12 D:VAL8 4.6 35.4 1.0 C14 A:HAO12 4.7 25.6 1.0 N C:A8E14 4.7 39.0 1.0 HA C:A8E14 4.7 61.5 1.0 H10 A:HAO12 4.7 28.2 1.0 HA D:VAL8 4.8 27.2 1.0 CG A:PHE6 4.9 20.2 1.0 N8 A:HAO12 4.9 23.7 1.0 H9 A:HAO12 4.9 28.5 1.0 CB A:PHE6 4.9 19.3 1.0 O15 A:HAO12 5.0 27.5 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of (Cit)Lanflv Heptapeptide Segment From Islet Amyloid Polypeptide (Iapp) Incorporated Into A Macrocyclic Beta-Sheet Template within 5.0Å range: probe atom residue distance (Å) B Occ D:Br14 b:48.3 occ:1.00 BR D:A8E14 0.0 48.3 1.0 CG D:A8E14 1.9 42.2 1.0 CD1 D:A8E14 2.8 40.4 1.0 CB D:A8E14 2.8 39.8 1.0 HD1A D:A8E14 3.0 48.5 1.0 HBA D:A8E14 3.0 47.7 1.0 HB D:A8E14 3.0 47.7 1.0 HE1 D:PHE6 3.1 33.6 1.0 HD1 B:PHE6 3.2 27.6 1.0 HZ D:PHE6 3.2 34.7 1.0 HE1 B:PHE6 3.3 30.9 1.0 HB3 D:ALA4 3.6 34.6 1.0 HB3 B:ALA4 3.6 26.4 1.0 HB1 D:ALA4 3.7 34.6 1.0 HB2 D:ALA4 3.7 34.6 1.0 CE1 D:PHE6 3.8 28.0 1.0 CD1 B:PHE6 3.8 23.0 1.0 H13 B:HAO12 3.8 21.9 1.0 CE1 B:PHE6 3.8 25.7 1.0 CB D:ALA4 3.8 28.9 1.0 CZ D:PHE6 3.9 28.9 1.0 HD1 D:A8E14 3.9 48.5 1.0 HB1 B:ALA4 3.9 26.4 1.0 C13 B:HAO12 3.9 18.2 1.0 HG22 C:VAL8 4.1 29.4 1.0 HN20 B:HAO12 4.1 26.1 1.0 C19 B:HAO12 4.1 21.3 1.0 N20 B:HAO12 4.2 21.7 1.0 CB B:ALA4 4.2 21.9 1.0 CA D:A8E14 4.2 38.6 1.0 HG13 C:VAL8 4.3 34.1 1.0 O B:ALA4 4.3 18.3 1.0 HG21 C:VAL8 4.4 29.4 1.0 C12 B:HAO12 4.5 18.6 1.0 HG11 C:VAL8 4.5 34.1 1.0 HA D:A8E14 4.5 46.4 1.0 CG2 C:VAL8 4.7 24.5 1.0 C21 B:HAO12 4.7 23.0 1.0 HN D:A8E14 4.8 35.4 1.0 C B:ALA4 4.8 17.2 1.0 C18 B:HAO12 4.8 22.9 1.0 N D:A8E14 4.8 29.5 1.0 CG1 C:VAL8 4.8 28.4 1.0 BR B:A8E14 4.9 45.1 1.0 HB2 B:ALA4 4.9 26.4 1.0 C10 B:HAO12 4.9 17.6 1.0 O11 B:HAO12 4.9 15.5 1.0 HA B:ASN5 5.0 19.8 1.0

Y.Wang, A.G.Kreutzer, N.L.Truex, J.S.Nowick. A Tetramer Derived From Islet Amyloid Polypeptide. J. Org. Chem. V. 82 7905 2017.
ISSN: ISSN 1520-6904
PubMed: 28661686
DOI: 10.1021/ACS.JOC.7B01116