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Bromine in PDB 7b1p: Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854)

Enzymatic activity of Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854)

All present enzymatic activity of Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854):
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854), PDB code: 7b1p was solved by J.M.Rondeau, E.Wirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.92 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.576, 74.805, 104.974, 90, 90, 90
R / Rfree (%) 18.6 / 21.1

Other elements in 7b1p:

The structure of Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854) 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 Bace-1 in Complex with Compound 38A (Nb- 854) (pdb code 7b1p). 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 Bace-1 in Complex with Compound 38A (Nb- 854), PDB code: 7b1p:

Bromine binding site 1 out of 1 in 7b1p

Go back to Bromine Binding Sites List in 7b1p
Bromine binding site 1 out of 1 in the Crystal Structure of Human Bace-1 in Complex with Compound 38A (Nb- 854)


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 Bace-1 in Complex with Compound 38A (Nb- 854) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:16.1
occ:0.75
 BR1 A:SL8501 0.0 16.1 0.8
C2 A:SL8501 1.8 15.2 1.0
C9 A:SL8501 2.8 14.9 1.0
C3 A:SL8501 2.8 13.1 1.0
CB A:ALA335 3.5 13.5 1.0
OG1 A:THR232 3.6 11.7 1.0
CA A:GLY13 4.0 19.8 1.0
N5 A:SL8501 4.1 14.1 1.0
N A:GLY13 4.1 23.9 1.0
CA A:THR232 4.1 8.5 1.0
O A:HOH819 4.1 39.0 1.0
C7 A:SL8501 4.1 14.0 1.0
CE1 A:TYR14 4.3 11.7 1.0
CB A:THR232 4.3 11.6 1.0
CD1 A:TYR14 4.4 10.9 1.0
O A:SER229 4.6 6.9 1.0
N A:THR232 4.6 8.6 1.0
CG2 A:THR232 4.6 11.4 1.0
C6 A:SL8501 4.6 14.4 1.0
O A:THR231 4.6 7.9 1.0
CA A:GLY11 4.7 39.5 1.0
C A:GLY11 4.8 37.2 1.0
C A:THR231 4.9 8.0 1.0
O A:HOH810 4.9 9.3 1.0
CA A:ALA335 4.9 10.5 1.0
C A:GLY13 4.9 16.9 1.0
N A:GLN12 4.9 34.6 1.0
N A:GLY11 5.0 42.0 1.0

Reference:

H.Rueeger, R.Lueoend, R.Machauer, S.J.Veenstra, P.Holzer, K.Hurth, M.Voegtle, M.Frederiksen, J.M.Rondeau, M.Tintelnot-Blomley, L.H.Jacobson, M.Staufenbiel, G.Laue, U.Neumann. Synthesis of the Potent, Selective, and Efficacious Beta-Secretase (BACE1) Inhibitor Nb-360. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33844524
DOI: 10.1021/ACS.JMEDCHEM.0C02143
Page generated: Thu Jul 11 03:32:42 2024

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