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

Protein crystallography data

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

Bromine Binding Sites:

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 4e0m

Go back to Bromine Binding Sites List in 4e0m
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 4e0m

Go back to Bromine Binding Sites List in 4e0m
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 4e0m

Go back to Bromine Binding Sites List in 4e0m
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 4e0m

Go back to Bromine Binding Sites List in 4e0m
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

Reference:

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
Page generated: Sat Dec 12 02:19:06 2020

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