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Bromine in PDB 3vf3: Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711

Enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711

All present enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711, PDB code: 3vf3 was solved by J.M.Rondeau, E.Bourgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.22 / 1.48
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.984, 74.653, 104.435, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 3vf3:

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711 (pdb code 3vf3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711, PDB code: 3vf3:

Bromine binding site 1 out of 1 in 3vf3

Go back to Bromine Binding Sites List in 3vf3
Bromine binding site 1 out of 1 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BQQ711


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 Human Beta Secretase in Complex with Nvp-BQQ711 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:22.3
occ:0.50
BR1 A:0GS401 0.0 22.3 0.5
C2 A:0GS401 1.9 19.9 1.0
C8 A:0GS401 2.8 19.5 1.0
C3 A:0GS401 2.9 21.4 1.0
N53 A:0GS401 3.2 21.2 1.0
CZ2 A:TRP115 3.6 17.9 1.0
O A:GLN12 3.9 22.5 1.0
CD2 A:LEU30 4.1 17.9 1.0
C7 A:0GS401 4.1 19.0 1.0
C4 A:0GS401 4.2 20.5 1.0
C A:GLN12 4.2 20.4 1.0
CH2 A:TRP115 4.4 16.5 1.0
CE2 A:TRP115 4.5 16.8 1.0
O A:GLY217 4.5 16.0 1.0
O A:HOH666 4.6 27.4 1.0
CA A:GLN12 4.7 21.1 1.0
C5 A:0GS401 4.7 20.6 1.0
NE1 A:TRP115 4.7 16.9 1.0
CG1 A:ILE110 4.8 27.7 1.0
CD1 A:LEU30 4.8 14.9 1.0
N A:GLY13 4.8 19.1 1.0
O A:GLY11 4.9 19.5 0.5

Reference:

H.Rueeger, R.Lueoend, O.Rogel, J.M.Rondeau, H.Mobitz, R.Machauer, L.Jacobson, M.Staufenbiel, S.Desrayaud, U.Neumann. Discovery of Cyclic Sulfone Hydroxyethylamines As Potent and Selective Beta-Site App-Cleaving Enzyme 1 (BACE1) Inhibitors: Structure Based Design and in Vivo Reduction of Amyloid Beta-Peptides J.Med.Chem. V. 55 3364 2012.
ISSN: ISSN 0022-2623
PubMed: 22380629
DOI: 10.1021/JM300069Y
Page generated: Sat Dec 12 02:16:40 2020

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