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Fluorine in PDB 4wtu: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22, PDB code: 4wtu was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.97 / 1.85
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.136, 102.136, 171.425, 90.00, 90.00, 120.00
R / Rfree (%) 16.9 / 19.6

Other elements in 4wtu:

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22 also contains other interesting chemical elements:

Iodine (I) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22 (pdb code 4wtu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22, PDB code: 4wtu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4wtu

Go back to Fluorine Binding Sites List in 4wtu
Fluorine binding site 1 out of 2 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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 BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:24.0
occ:1.00
F33 A:3UT407 0.0 24.0 1.0
C11 A:3UT407 1.3 20.4 1.0
N12 A:3UT407 2.3 21.9 1.0
C8 A:3UT407 2.3 21.1 1.0
O7 A:3UT407 2.6 19.4 1.0
NE1 A:TRP76 3.0 20.5 1.0
CD1 A:TRP76 3.1 20.6 1.0
O A:HOH676 3.2 19.1 1.0
CE1 A:TYR71 3.4 22.0 1.0
CE1 A:PHE108 3.4 20.0 1.0
CD1 A:TYR71 3.5 23.3 1.0
C13 A:3UT407 3.6 21.8 1.0
C9 A:3UT407 3.6 21.6 1.0
CD1 A:PHE108 3.7 18.4 1.0
C4 A:3UT407 4.0 21.1 1.0
CZ A:TYR71 4.0 22.3 1.0
C14 A:3UT407 4.1 22.3 1.0
CG A:TYR71 4.2 23.1 1.0
CD1 A:ILE118 4.3 16.7 1.0
CE2 A:TRP76 4.4 21.1 1.0
CG A:TRP76 4.5 19.2 1.0
CZ A:PHE108 4.5 20.3 1.0
CG1 A:VAL69 4.6 21.8 1.0
OH A:TYR71 4.6 25.2 1.0
CE2 A:TYR71 4.6 22.9 1.0
C20 A:3UT407 4.7 23.6 1.0
CD2 A:TYR71 4.7 21.1 1.0
C3 A:3UT407 4.8 20.2 1.0
C32 A:3UT407 4.9 23.4 1.0
C10 A:3UT407 4.9 24.5 1.0
CG2 A:ILE118 4.9 15.6 1.0
C5 A:3UT407 4.9 22.0 1.0
CG A:PHE108 5.0 19.2 1.0

Fluorine binding site 2 out of 2 in 4wtu

Go back to Fluorine Binding Sites List in 4wtu
Fluorine binding site 2 out of 2 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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 BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F407

b:23.4
occ:1.00
F27 A:3UT407 0.0 23.4 1.0
C22 A:3UT407 1.3 23.2 1.0
N23 A:3UT407 2.3 23.9 1.0
C21 A:3UT407 2.4 23.0 1.0
C1 A:3UT407 2.8 20.9 1.0
O A:GLY230 2.9 20.4 1.0
C6 A:3UT407 3.0 21.1 1.0
CA A:GLY230 3.1 20.6 1.0
C A:GLY230 3.3 21.0 1.0
CD2 A:LEU30 3.4 18.9 1.0
C24 A:3UT407 3.5 26.9 1.0
C26 A:3UT407 3.6 23.8 1.0
CD1 A:LEU30 3.7 17.9 1.0
O A:HOH635 3.8 30.4 1.0
C2 A:3UT407 3.9 20.9 1.0
CG A:LEU30 3.9 18.7 1.0
C25 A:3UT407 4.0 25.5 1.0
C5 A:3UT407 4.2 22.0 1.0
N A:GLY230 4.5 18.1 1.0
N A:THR231 4.5 19.5 1.0
O A:HOH660 4.5 21.7 1.0
O A:HOH709 4.6 25.6 1.0
O A:SER229 4.6 17.5 1.0
N18 A:3UT407 4.6 27.0 1.0
CA A:GLY13 4.7 21.8 1.0
C3 A:3UT407 4.8 20.2 1.0
C4 A:3UT407 4.9 21.1 1.0
C17 A:3UT407 5.0 27.8 1.0
C A:SER229 5.0 18.4 1.0

Reference:

Y.Cheng, J.Brown, T.C.Judd, P.Lopez, W.Qian, T.S.Powers, J.J.Chen, M.D.Bartberger, K.Chen, R.T.Dunn, O.Epstein, R.T.Fremeau, S.Harried, D.Hickman, S.A.Hitchcock, Y.Luo, A.E.Minatti, V.F.Patel, H.M.Vargas, R.C.Wahl, M.M.Weiss, P.H.Wen, R.D.White, D.A.Whittington, X.M.Zheng, S.Wood. An Orally Available BACE1 Inhibitor That Affords Robust Cns A Beta Reduction Without Cardiovascular Liabilities. Acs Med.Chem.Lett. V. 6 210 2015.
ISSN: ISSN 1948-5875
PubMed: 25699151
DOI: 10.1021/ML500458T
Page generated: Thu Aug 1 06:32:25 2024

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