Bromine in PDB 4e0m: Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I)

The structure of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I), PDB code: 4e0m was solved by M.Zhao, C.Liu, S.R.Michael, D.Eisenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.22 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	58.320, 25.340, 50.780, 90.00, 122.19, 90.00
R / Rfree (%)	18.5 / 22.1

The binding sites of Bromine atom in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I) (pdb code 4e0m). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I), PDB code: 4e0m:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br12 b:23.2 occ:0.60 BR A:4BF12 0.0 23.2 0.6 CZ A:4BF12 1.9 14.1 0.6 CE1 A:4BF12 2.8 13.2 0.6 CE2 A:4BF12 2.8 13.8 0.6 O A:HOH105 3.4 33.6 1.0 O A:ORN0 3.6 16.1 1.0 C A:ORN0 3.9 14.3 1.0 O A:HOH104 4.0 29.9 1.0 CB A:ORN0 4.1 15.9 1.0 CD2 A:4BF12 4.1 13.7 0.6 CD1 A:4BF12 4.1 12.9 0.6 N A:SER1 4.6 11.9 1.0 CA A:ORN0 4.6 14.1 1.0 CG A:4BF12 4.6 12.5 0.6 CA A:SER1 4.8 11.2 1.0

Bromine binding site 2 out of 4 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br12 b:24.9 occ:0.60 BR B:4BF12 0.0 24.9 0.6 CZ B:4BF12 1.9 11.6 0.6 CE2 B:4BF12 2.8 11.3 0.6 CE1 B:4BF12 2.9 10.1 0.6 CB B:ORN0 3.8 30.3 1.0 O B:ORN0 4.1 23.0 1.0 CD2 B:4BF12 4.1 8.8 0.6 CD1 B:4BF12 4.2 6.7 0.6 C B:ORN0 4.5 21.7 1.0 CA B:ORN0 4.6 27.1 1.0 CG B:4BF12 4.7 6.3 0.6 N B:ORN0 4.7 29.0 1.0 CG B:ORN0 4.8 33.0 1.0

Bromine binding site 3 out of 4 in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form I)


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br12 b:28.8 occ:0.60 BR C:4BF12 0.0 28.8 0.6 CZ C:4BF12 1.9 15.0 0.6 CE2 C:4BF12 2.8 14.0 0.6 CE1 C:4BF12 2.8 10.9 0.6 O C:ORN0 3.7 26.0 1.0 CB C:ORN0 3.7 24.6 1.0 CD2 C:4BF12 4.1 10.0 0.6 CD1 C:4BF12 4.2 6.5 0.6 C C:ORN0 4.4 22.6 1.0 CA C:ORN0 4.6 23.8 1.0 CG C:4BF12 4.7 5.5 0.6 CG C:ORN0 4.8 27.5 1.0

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


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 I) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br12 b:34.0 occ:0.60 BR D:4BF12 0.0 34.0 0.6 CZ D:4BF12 1.9 20.0 0.6 CE1 D:4BF12 2.8 16.2 0.6 CE2 D:4BF12 2.9 15.4 0.6 CB D:ORN0 4.0 25.4 1.0 O D:ORN0 4.0 21.4 1.0 O B:HOH208 4.0 25.4 1.0 CD1 D:4BF12 4.1 11.7 0.6 CD2 D:4BF12 4.2 16.0 0.6 C D:ORN0 4.2 19.4 1.0 CA D:ORN0 4.5 22.8 1.0 CG D:4BF12 4.6 10.9 0.6 N D:ORN0 4.8 24.1 1.0 N D:SER1 4.8 17.9 1.0

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