Bromine in PDB 4e0o: Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)

The structure of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III), PDB code: 4e0o was solved by M.Zhao, C.Liu, M.R.Sawaya, D.Eisenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.37 / 1.82
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	30.410, 25.430, 52.530, 90.00, 91.19, 90.00
R / Rfree (%)	18.2 / 22.9

The binding sites of Bromine atom in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) (pdb code 4e0o). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III), PDB code: 4e0o:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br12 b:22.9 occ:0.50 BR A:4BF12 0.0 22.9 0.5 CZ A:4BF12 1.9 10.4 0.5 CE2 A:4BF12 2.8 15.9 0.5 CE1 A:4BF12 2.8 22.1 0.5 O B:HOH206 3.0 35.8 1.0 CG2 A:VAL2 3.2 17.4 0.5 CE1 A:4BF12 4.0 30.2 0.5 CD2 A:4BF12 4.1 55.0 0.5 CD1 A:4BF12 4.1 10.8 0.5 CD1 A:4BF12 4.2 8.3 0.5 O A:HOH212 4.6 46.4 1.0 CB A:VAL2 4.6 17.2 0.5 CG A:4BF12 4.6 10.6 0.5 CB A:VAL2 4.6 16.3 0.5 O A:HOH205 4.6 29.2 1.0

Bromine binding site 2 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br12 b:62.9 occ:0.50 BR A:4BF12 0.0 62.9 0.5 CZ A:4BF12 1.9 0.0 0.5 CE2 A:4BF12 2.8 32.2 0.5 CE1 A:4BF12 2.9 30.2 0.5 O A:HOH212 3.5 46.4 1.0 O A:ORN0 3.6 60.6 1.0 CE2 A:4BF12 4.0 15.9 0.5 CD2 A:4BF12 4.1 55.0 0.5 CD2 A:4BF12 4.2 48.4 0.5 C A:ORN0 4.2 32.7 1.0 CD1 A:4BF12 4.2 8.3 0.5 CB A:ORN0 4.2 39.4 1.0 CG A:4BF12 4.7 89.7 0.5 CA A:ORN0 4.7 0.8 1.0

Bromine binding site 3 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br12 b:27.5 occ:0.50 BR B:4BF12 0.0 27.5 0.5 CZ B:4BF12 1.9 26.4 0.5 CE2 B:4BF12 2.8 33.3 0.5 O B:HOH215 2.8 35.5 1.0 CE1 B:4BF12 2.8 22.2 0.5 CG2 B:VAL2 3.1 20.9 1.0 CD2 B:4BF12 4.1 28.9 0.5 CE1 B:4BF12 4.1 20.9 0.5 CD1 B:4BF12 4.1 16.1 0.5 CD1 B:4BF12 4.3 10.8 0.5 CB B:VAL2 4.6 19.3 1.0 CG B:4BF12 4.6 15.2 0.5

Bromine binding site 4 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br12 b:40.0 occ:0.50 BR B:4BF12 0.0 40.0 0.5 CZ B:4BF12 1.9 21.7 0.5 CE2 B:4BF12 2.8 25.0 0.5 CE1 B:4BF12 2.9 20.9 0.5 CE2 B:4BF12 4.0 33.3 0.5 CB B:ORN0 4.0 34.7 1.0 CD2 B:4BF12 4.1 23.6 0.5 CD2 B:4BF12 4.2 28.9 0.5 CD1 B:4BF12 4.2 10.8 0.5 CG B:4BF12 4.7 11.4 0.5 O B:ORN0 4.7 36.5 1.0 C B:ORN0 4.8 31.5 1.0 CG B:ORN0 4.9 42.4 1.0 CA B:ORN0 4.9 37.6 1.0

Bromine binding site 5 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br12 b:25.2 occ:0.60 BR C:4BF12 0.0 25.2 0.6 CZ C:4BF12 1.9 11.8 0.6 CE2 C:4BF12 2.8 20.9 0.6 CE1 C:4BF12 2.8 12.8 0.6 O D:HOH206 3.0 40.3 1.0 CE1 C:4BF12 4.0 22.6 0.4 O C:HOH201 4.1 28.6 1.0 CD2 C:4BF12 4.1 28.2 0.6 CD1 C:4BF12 4.1 13.5 0.6 CD1 C:4BF12 4.5 14.0 0.4 CB C:VAL2 4.6 23.2 1.0 CG C:4BF12 4.6 16.6 0.6 O D:HOH201 4.8 28.1 1.0 CZ C:4BF12 4.9 21.4 0.4

Bromine binding site 6 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br12 b:59.9 occ:0.40 BR C:4BF12 0.0 59.9 0.4 CZ C:4BF12 1.9 21.4 0.4 CE2 C:4BF12 2.9 54.1 0.4 CE1 C:4BF12 2.9 22.6 0.4 O C:ORN0 3.3 34.9 1.0 CE2 C:4BF12 3.5 20.9 0.6 CD2 C:4BF12 3.8 28.2 0.6 C C:ORN0 4.1 29.3 1.0 CD2 C:4BF12 4.2 92.1 0.4 CD1 C:4BF12 4.2 14.0 0.4 N C:ORN0 4.5 34.3 1.0 CB C:ORN0 4.6 27.4 1.0 CA C:ORN0 4.6 34.0 1.0 CZ C:4BF12 4.7 11.8 0.6 CG C:4BF12 4.7 0.0 0.4

Bromine binding site 7 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br12 b:44.5 occ:0.50 BR D:4BF12 0.0 44.5 0.5 CZ D:4BF12 1.9 24.5 0.5 CE2 D:4BF12 2.9 0.2 0.5 CE1 D:4BF12 2.9 48.0 0.5 CG2 D:VAL2 3.4 27.7 1.0 CE1 D:4BF12 4.2 27.7 0.5 CD2 D:4BF12 4.2 40.9 0.5 CD1 D:4BF12 4.2 32.6 0.5 CD1 D:4BF12 4.4 16.4 0.5 CG D:4BF12 4.7 24.6 0.5 CB D:VAL2 4.9 25.6 1.0

Bromine binding site 8 out of 8 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form III) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br12 b:56.2 occ:0.50 BR D:4BF12 0.0 56.2 0.5 CZ D:4BF12 1.9 26.1 0.5 CE2 D:4BF12 2.8 36.0 0.5 CE1 D:4BF12 2.9 27.7 0.5 CE2 D:4BF12 3.7 0.2 0.5 CD2 D:4BF12 3.9 40.9 0.5 O D:ORN0 4.0 51.3 1.0 CD2 D:4BF12 4.1 30.6 0.5 CB D:ORN0 4.2 0.4 1.0 CD1 D:4BF12 4.2 16.4 0.5 C D:ORN0 4.4 43.6 1.0 CG D:4BF12 4.7 29.3 0.5 CA D:ORN0 4.7 0.8 1.0 N D:ORN0 4.8 60.8 1.0 CZ D:4BF12 4.9 24.5 0.5

C.Liu, M.Zhao, L.Jiang, P.N.Cheng, J.Park, M.R.Sawaya, A.Pensalfini, D.Gou, A.J.Berk, C.G.Glabe, J.Nowick, D.Eisenberg. Out-of-Register Beta-Sheets Suggest A Pathway to Toxic Amyloid Aggregates. Proc.Natl.Acad.Sci.Usa V. 109 20913 2012.
ISSN: ISSN 0027-8424
PubMed: 23213214
DOI: 10.1073/PNAS.1218792109