Atomistry » Fluorine » PDB 3uyt-3vrb » 3vg1
Atomistry »
  Fluorine »
    PDB 3uyt-3vrb »
      3vg1 »

Fluorine in PDB 3vg1: Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment

Enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment

All present enzymatic activity of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment, PDB code: 3vg1 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) 59.44 / 1.77
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.702, 72.239, 104.585, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment (pdb code 3vg1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment, PDB code: 3vg1:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3vg1

Go back to Fluorine Binding Sites List in 3vg1
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:29.0
occ:0.50
 F1 A:0GT401 0.0 29.0 0.5
F4 A:0GT401 0.7 24.7 0.5
C2 A:0GT401 1.4 27.0 0.5
C2 A:0GT401 1.5 25.0 0.5
C5 A:0GT401 2.2 24.5 0.5
F4 A:0GT401 2.2 28.1 0.5
C5 A:0GT401 2.4 26.1 0.5
F1 A:0GT401 2.7 26.2 0.5
OG1 A:THR220 3.1 18.4 1.0
O A:GLY218 3.1 22.2 1.0
O A:HOH523 3.3 18.3 1.0
O A:HOH528 3.4 18.9 1.0
N A:GLY13 3.5 19.3 1.0
C8 A:0GT401 3.6 22.6 0.5
C8 A:0GT401 3.7 24.2 0.5
O A:GLY11 3.7 23.8 1.0
O A:HOH821 3.8 48.7 1.0
O A:HOH548 3.8 23.1 1.0
CA A:GLY13 3.9 18.3 1.0
C A:GLN12 3.9 21.9 1.0
N A:THR220 4.1 13.5 1.0
C A:GLY11 4.1 22.1 1.0
CA A:GLN12 4.2 22.7 1.0
C A:GLY218 4.2 18.3 1.0
C14 A:0GT401 4.3 20.8 0.5
N A:GLN12 4.3 21.3 1.0
CB A:THR220 4.4 15.7 1.0
C14 A:0GT401 4.4 22.5 0.5
C15 A:0GT401 4.4 20.3 0.5
C15 A:0GT401 4.4 21.9 0.5
CA A:THR220 4.6 13.9 1.0
O A:GLN12 4.6 23.3 1.0
C A:THR219 4.6 14.9 1.0
C9 A:0GT401 4.7 22.4 0.5
CA A:THR219 4.8 16.9 1.0
C9 A:0GT401 4.8 24.5 0.5
N A:THR219 5.0 15.7 1.0

Fluorine binding site 2 out of 4 in 3vg1

Go back to Fluorine Binding Sites List in 3vg1
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:26.2
occ:0.50
 F1 A:0GT401 0.0 26.2 0.5
C2 A:0GT401 1.4 25.0 0.5
C5 A:0GT401 1.4 26.1 0.5
F4 A:0GT401 2.2 24.7 0.5
C5 A:0GT401 2.4 24.5 0.5
C2 A:0GT401 2.6 27.0 0.5
C8 A:0GT401 2.6 24.2 0.5
F1 A:0GT401 2.7 29.0 0.5
O A:GLN12 2.8 23.3 1.0
C A:GLN12 2.9 21.9 1.0
C8 A:0GT401 2.9 22.6 0.5
N A:GLY13 3.3 19.3 1.0
C9 A:0GT401 3.5 24.5 0.5
CA A:GLY13 3.5 18.3 1.0
F4 A:0GT401 3.5 28.1 0.5
CZ2 A:TRP115 3.5 18.5 1.0
CA A:GLN12 3.5 22.7 1.0
C9 A:0GT401 3.6 22.4 0.5
C14 A:0GT401 3.7 22.5 0.5
CD1 A:ILE110 3.7 30.3 1.0
NE1 A:TRP115 3.8 17.8 1.0
C14 A:0GT401 3.8 20.8 0.5
CD1 A:LEU30 3.8 14.3 1.0
CE2 A:TRP115 4.0 18.3 1.0
CD2 A:LEU30 4.2 15.1 1.0
C15 A:0GT401 4.2 21.9 0.5
C15 A:0GT401 4.3 20.3 0.5
N11 A:0GT401 4.5 22.3 0.5
N A:GLN12 4.5 21.3 1.0
O A:GLY11 4.6 23.8 1.0
O A:GLY218 4.6 22.2 1.0
N11 A:0GT401 4.6 23.9 0.5
CB A:GLN12 4.6 24.1 1.0
C13 A:0GT401 4.6 21.8 0.5
CH2 A:TRP115 4.6 16.7 1.0
CG A:LEU30 4.7 13.9 1.0
C13 A:0GT401 4.7 23.4 0.5
C A:GLY13 4.7 17.8 1.0
C A:GLY11 5.0 22.1 1.0
CG1 A:ILE110 5.0 30.1 1.0

Fluorine binding site 3 out of 4 in 3vg1

Go back to Fluorine Binding Sites List in 3vg1
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:28.1
occ:0.50
 F4 A:0GT401 0.0 28.1 0.5
C2 A:0GT401 1.4 27.0 0.5
C5 A:0GT401 1.4 24.5 0.5
F1 A:0GT401 2.2 29.0 0.5
C5 A:0GT401 2.4 26.1 0.5
O A:HOH821 2.4 48.7 1.0
C2 A:0GT401 2.5 25.0 0.5
F4 A:0GT401 2.6 24.7 0.5
C8 A:0GT401 2.7 22.6 0.5
C8 A:0GT401 3.1 24.2 0.5
O A:HOH548 3.2 23.1 1.0
O A:GLY11 3.3 23.8 1.0
F1 A:0GT401 3.5 26.2 0.5
C9 A:0GT401 3.5 22.4 0.5
OG1 A:THR220 3.6 18.4 1.0
C14 A:0GT401 3.8 20.8 0.5
C9 A:0GT401 3.8 24.5 0.5
C14 A:0GT401 4.0 22.5 0.5
O A:HOH836 4.1 52.1 1.0
C A:GLY11 4.3 22.1 1.0
O A:HOH688 4.3 38.2 1.0
C15 A:0GT401 4.4 20.3 0.5
O A:GLY218 4.5 22.2 1.0
C15 A:0GT401 4.6 21.9 0.5
CD1 A:ILE110 4.6 30.3 1.0
N11 A:0GT401 4.7 22.3 0.5
CA A:GLN12 4.7 22.7 1.0
N11 A:0GT401 4.8 23.9 0.5
CB A:THR220 4.8 15.7 1.0
C13 A:0GT401 4.8 21.8 0.5
C13 A:0GT401 4.9 23.4 0.5
N A:GLN12 4.9 21.3 1.0
N A:THR220 4.9 13.5 1.0
O A:HOH694 4.9 39.0 1.0

Fluorine binding site 4 out of 4 in 3vg1

Go back to Fluorine Binding Sites List in 3vg1
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Beta Secretase in Complex with Nvp-BUR436, Derived From A Soaking Experiment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:24.7
occ:0.50
 F4 A:0GT401 0.0 24.7 0.5
F1 A:0GT401 0.7 29.0 0.5
C2 A:0GT401 1.4 25.0 0.5
C2 A:0GT401 1.8 27.0 0.5
F1 A:0GT401 2.2 26.2 0.5
C5 A:0GT401 2.3 26.1 0.5
C5 A:0GT401 2.4 24.5 0.5
F4 A:0GT401 2.6 28.1 0.5
N A:GLY13 2.8 19.3 1.0
C A:GLN12 3.2 21.9 1.0
CA A:GLY13 3.2 18.3 1.0
O A:HOH528 3.2 18.9 1.0
O A:HOH523 3.3 18.3 1.0
OG1 A:THR220 3.5 18.4 1.0
O A:GLY218 3.5 22.2 1.0
O A:GLY11 3.6 23.8 1.0
CA A:GLN12 3.6 22.7 1.0
C8 A:0GT401 3.7 22.6 0.5
C8 A:0GT401 3.7 24.2 0.5
N A:GLN12 3.9 21.3 1.0
C A:GLY11 3.9 22.1 1.0
O A:GLN12 3.9 23.3 1.0
O A:HOH821 4.3 48.7 1.0
C14 A:0GT401 4.5 20.8 0.5
C14 A:0GT401 4.5 22.5 0.5
O A:HOH548 4.6 23.1 1.0
C A:GLY218 4.6 18.3 1.0
N A:THR220 4.7 13.5 1.0
C15 A:0GT401 4.7 20.3 0.5
C15 A:0GT401 4.7 21.9 0.5
C A:GLY13 4.7 17.8 1.0
C9 A:0GT401 4.8 22.4 0.5
CB A:THR220 4.8 15.7 1.0
CD1 A:LEU30 4.8 14.3 1.0
C9 A:0GT401 4.8 24.5 0.5
CA A:GLY11 5.0 22.7 1.0

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: Sun Dec 13 11:57:01 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy