Bromine in PDB 4e0n: Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form II)

The structure of Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form II), PDB code: 4e0n 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)	19.40 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.960, 25.440, 53.540, 90.00, 120.12, 90.00
R / Rfree (%)	20.9 / 25.5

The binding sites of Bromine atom in the Svqivyk Segment From Human Tau (305-311) Displayed on 54-Membered Macrocycle Scaffold (Form II) (pdb code 4e0n). 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 II), PDB code: 4e0n:
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 II)


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br12 b:27.6 occ:0.50 BR A:4BF12 0.0 27.6 0.5 CZ A:4BF12 1.9 13.8 0.5 O A:HOH211 2.4 28.0 1.0 CE2 A:4BF12 2.8 19.5 0.5 CE1 A:4BF12 2.9 11.2 0.5 CG2 A:VAL2 3.4 12.6 0.5 CD2 A:4BF12 4.1 30.6 0.5 CD1 A:4BF12 4.2 19.1 0.5 O A:HOH207 4.3 22.9 1.0 CD1 A:4BF12 4.6 9.7 0.5 CB A:VAL2 4.7 12.5 0.5 CG A:4BF12 4.7 29.0 0.5 CB A:VAL2 4.7 14.5 0.5 CE1 A:4BF12 4.7 10.4 0.5

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br12 b:26.3 occ:0.50 BR A:4BF12 0.0 26.3 0.5 CZ A:4BF12 1.9 12.6 0.5 CE2 A:4BF12 2.9 10.9 0.5 CE1 A:4BF12 2.9 10.4 0.5 O A:ORN0 3.6 23.2 1.0 O A:HOH214 3.9 26.3 1.0 C A:ORN0 4.0 20.6 1.0 CB A:ORN0 4.0 29.8 1.0 CD2 A:4BF12 4.2 14.1 0.5 CD1 A:4BF12 4.2 9.7 0.5 O A:HOH206 4.2 21.1 1.0 CD2 A:4BF12 4.5 30.6 0.5 CA A:ORN0 4.5 24.5 1.0 CE2 A:4BF12 4.6 19.5 0.5 CG A:4BF12 4.7 9.5 0.5 N A:SER1 4.7 17.6 1.0 N A:ORN0 4.7 21.6 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 II)


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br12 b:38.4 occ:0.50 BR B:4BF12 0.0 38.4 0.5 CZ B:4BF12 1.9 16.9 0.5 CE2 B:4BF12 2.8 24.9 0.5 CE1 B:4BF12 2.9 19.5 0.5 CB B:ORN0 3.8 47.0 1.0 CE2 B:4BF12 4.1 27.8 0.5 CD2 B:4BF12 4.2 8.6 0.5 CD2 B:4BF12 4.2 26.5 0.5 CD1 B:4BF12 4.2 12.1 0.5 O B:ORN0 4.3 63.3 1.0 C B:ORN0 4.6 26.1 1.0 CG B:4BF12 4.7 16.8 0.5 CA B:ORN0 4.7 44.6 1.0 CG B:ORN0 4.8 73.4 1.0

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br12 b:24.7 occ:0.50 BR B:4BF12 0.0 24.7 0.5 CZ B:4BF12 1.9 12.5 0.5 CE1 B:4BF12 2.8 10.1 0.5 CE2 B:4BF12 2.9 27.8 0.5 CG2 B:VAL2 3.1 18.0 1.0 CD1 B:4BF12 4.1 9.3 0.5 CD2 B:4BF12 4.2 8.6 0.5 CE1 B:4BF12 4.3 19.5 0.5 CD1 B:4BF12 4.5 12.1 0.5 CB B:VAL2 4.6 16.3 1.0 CG B:4BF12 4.7 11.6 0.5

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br12 b:27.9 occ:0.50 BR C:4BF12 0.0 27.9 0.5 CZ C:4BF12 1.9 8.9 0.5 O D:HOH205 2.5 25.8 1.0 CE2 C:4BF12 2.9 12.1 0.5 CE1 C:4BF12 2.9 15.5 0.5 CG2 C:VAL2 3.3 17.1 1.0 O C:HOH208 4.1 27.4 1.0 CD1 C:4BF12 4.2 10.0 0.5 CD2 C:4BF12 4.2 13.5 0.5 CD1 C:4BF12 4.6 19.0 0.5 CG C:4BF12 4.7 22.1 0.5 CE1 C:4BF12 4.7 9.4 0.5 CB C:VAL2 4.8 16.2 1.0

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br12 b:26.1 occ:0.50 BR C:4BF12 0.0 26.1 0.5 CZ C:4BF12 1.9 9.9 0.5 CE1 C:4BF12 2.8 9.4 0.5 CE2 C:4BF12 2.9 9.8 0.5 O C:ORN0 3.6 20.5 1.0 CB C:ORN0 4.0 20.6 1.0 C C:ORN0 4.0 16.0 1.0 CD1 C:4BF12 4.2 19.0 0.5 CD2 C:4BF12 4.2 13.9 0.5 CD1 C:4BF12 4.4 10.0 0.5 CA C:ORN0 4.5 17.3 1.0 CE1 C:4BF12 4.5 15.5 0.5 N C:SER1 4.6 16.9 1.0 CG C:4BF12 4.7 8.8 0.5 N C:ORN0 4.9 26.0 1.0 CA C:SER1 5.0 14.2 1.0

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br12 b:21.9 occ:0.50 BR D:4BF12 0.0 21.9 0.5 CZ D:4BF12 1.9 10.4 0.5 CE1 D:4BF12 2.8 9.7 0.5 CE2 D:4BF12 2.8 13.8 0.5 CG2 D:VAL2 3.1 14.8 0.5 O D:HOH221 3.9 30.2 1.0 CD1 D:4BF12 4.1 8.3 0.5 CD2 D:4BF12 4.2 7.4 0.5 CE1 D:4BF12 4.3 36.7 0.5 CB D:VAL2 4.5 14.4 0.5 CB D:VAL2 4.5 15.3 0.5 CD1 D:4BF12 4.6 18.1 0.5 CG D:4BF12 4.7 7.2 0.5

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


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 II) within 5.0Å range: probe atom residue distance (Å) B Occ D:Br12 b:45.1 occ:0.50 BR D:4BF12 0.0 45.1 0.5 CZ D:4BF12 1.9 12.7 0.5 CE2 D:4BF12 2.8 44.7 0.5 CE1 D:4BF12 2.9 36.7 0.5 CE2 D:4BF12 3.9 13.8 0.5 CD2 D:4BF12 4.0 7.4 0.5 CB D:ORN0 4.0 39.8 1.0 O D:ORN0 4.1 0.3 1.0 CD2 D:4BF12 4.2 29.2 0.5 CD1 D:4BF12 4.2 18.1 0.5 O D:HOH221 4.2 30.2 1.0 C D:ORN0 4.4 25.7 1.0 N D:ORN0 4.6 83.3 1.0 CA D:ORN0 4.6 41.2 1.0 CG D:4BF12 4.7 18.2 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