Atomistry » Fluorine » PDB 4jq2-4kbi » 4k9h
Atomistry »
  Fluorine »
    PDB 4jq2-4kbi »
      4k9h »

Fluorine in PDB 4k9h: Bace-1 Inhibitor Complex

Enzymatic activity of Bace-1 Inhibitor Complex

All present enzymatic activity of Bace-1 Inhibitor Complex:
3.4.23.46;

Protein crystallography data

The structure of Bace-1 Inhibitor Complex, PDB code: 4k9h was solved by S.R.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.00 / 2.29
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 82.538, 103.304, 100.856, 90.00, 104.01, 90.00
R / Rfree (%) 19.9 / 24.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Bace-1 Inhibitor Complex (pdb code 4k9h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Bace-1 Inhibitor Complex, PDB code: 4k9h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 1 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:54.1
occ:1.00
 F2 A:1QU401 0.0 54.1 1.0
C32 A:1QU401 1.3 53.5 1.0
F3 A:1QU401 2.1 52.4 1.0
F1 A:1QU401 2.1 59.5 1.0
C16 A:1QU401 2.5 47.4 1.0
C17 A:1QU401 2.9 35.8 1.0
C15 A:1QU401 3.7 34.8 1.0
O A:PRO70 4.0 35.7 1.0
NE A:ARG128 4.2 64.5 1.0
CG1 A:VAL69 4.3 35.8 1.0
C18 A:1QU401 4.3 36.2 1.0
O A:ILE126 4.4 32.0 1.0
NH2 A:ARG128 4.5 59.6 1.0
CZ A:ARG128 4.7 67.5 1.0
CD A:PRO70 4.8 33.8 1.0
C14 A:1QU401 4.9 39.4 1.0
CG A:ARG128 4.9 49.9 1.0
C A:PRO70 5.0 34.8 1.0
CD A:ARG128 5.0 51.2 1.0

Fluorine binding site 2 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 2 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:52.4
occ:1.00
 F3 A:1QU401 0.0 52.4 1.0
C32 A:1QU401 1.3 53.5 1.0
F2 A:1QU401 2.1 54.1 1.0
F1 A:1QU401 2.1 59.5 1.0
C16 A:1QU401 2.5 47.4 1.0
C15 A:1QU401 3.0 34.8 1.0
C17 A:1QU401 3.6 35.8 1.0
CD1 A:ILE126 3.9 36.1 1.0
O A:ILE126 3.9 32.0 1.0
O A:GLY34 4.0 35.7 1.0
CB A:SER35 4.0 32.3 1.0
CB A:ILE126 4.1 38.7 1.0
CA A:SER35 4.1 30.6 1.0
OH A:TYR198 4.3 39.6 1.0
C14 A:1QU401 4.4 39.4 1.0
CG1 A:ILE126 4.4 39.0 1.0
CE1 A:TYR198 4.4 37.8 1.0
CZ A:TYR198 4.6 34.6 1.0
C18 A:1QU401 4.8 36.2 1.0
C A:ILE126 4.8 34.9 1.0
CG2 A:ILE126 4.8 35.3 1.0
C A:GLY34 4.9 34.4 1.0
N A:SER36 5.0 26.8 1.0

Fluorine binding site 3 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 3 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:59.5
occ:1.00
 F1 A:1QU401 0.0 59.5 1.0
C32 A:1QU401 1.3 53.5 1.0
F2 A:1QU401 2.1 54.1 1.0
F3 A:1QU401 2.1 52.4 1.0
C16 A:1QU401 2.3 47.4 1.0
C15 A:1QU401 3.0 34.8 1.0
C17 A:1QU401 3.3 35.8 1.0
CD1 A:TYR71 3.5 37.1 1.0
CE1 A:TYR71 3.5 36.7 1.0
CB A:SER35 3.5 32.3 1.0
CG1 A:VAL69 3.8 35.8 1.0
C14 A:1QU401 4.3 39.4 1.0
CA A:SER35 4.4 30.6 1.0
O3 A:1QU401 4.4 35.8 1.0
O A:PRO70 4.4 35.7 1.0
C18 A:1QU401 4.5 36.2 1.0
O A:GLY34 4.5 35.7 1.0
CG A:TYR71 4.6 38.0 1.0
CZ A:TYR71 4.6 37.4 1.0
OG A:SER35 4.6 38.0 1.0
C19 A:1QU401 4.9 40.1 1.0

Fluorine binding site 4 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 4 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:46.9
occ:1.00
 F2 B:1QU401 0.0 46.9 1.0
C32 B:1QU401 1.3 45.0 1.0
F3 B:1QU401 2.1 50.5 1.0
F1 B:1QU401 2.1 50.4 1.0
C16 B:1QU401 2.2 40.0 1.0
C15 B:1QU401 2.8 38.7 1.0
C17 B:1QU401 3.3 33.7 1.0
O B:ILE126 3.9 39.7 1.0
OH B:TYR198 3.9 49.2 1.0
CB B:ILE126 3.9 32.3 1.0
CD1 B:ILE126 4.1 31.1 1.0
C14 B:1QU401 4.1 42.1 1.0
O B:GLY34 4.1 29.4 1.0
CE1 B:TYR198 4.3 37.5 1.0
CG1 B:ILE126 4.4 32.8 1.0
CB B:SER35 4.4 34.6 1.0
C18 B:1QU401 4.4 40.9 1.0
CA B:SER35 4.4 33.2 1.0
CZ B:TYR198 4.5 35.2 1.0
CG2 B:ILE126 4.6 32.5 1.0
C B:ILE126 4.8 33.1 1.0
C19 B:1QU401 4.8 39.0 1.0
CA B:ILE126 4.9 35.0 1.0
NH2 B:ARG128 5.0 54.9 1.0

Fluorine binding site 5 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 5 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:50.5
occ:1.00
 F3 B:1QU401 0.0 50.5 1.0
C32 B:1QU401 1.3 45.0 1.0
F2 B:1QU401 2.1 46.9 1.0
F1 B:1QU401 2.2 50.4 1.0
C16 B:1QU401 2.4 40.0 1.0
C15 B:1QU401 3.1 38.7 1.0
CB B:SER35 3.1 34.6 1.0
CE1 B:TYR71 3.5 29.2 1.0
C17 B:1QU401 3.6 33.7 1.0
CG1 B:VAL69 3.7 36.0 1.0
CD1 B:TYR71 3.7 34.5 1.0
CA B:SER35 3.9 33.2 1.0
O B:GLY34 4.2 29.4 1.0
OG B:SER35 4.3 38.0 1.0
C14 B:1QU401 4.4 42.1 1.0
O3 B:1QU401 4.5 30.1 1.0
CZ B:TYR71 4.6 30.4 1.0
O B:ILE126 4.7 39.7 1.0
C18 B:1QU401 4.7 40.9 1.0
N B:SER36 4.9 31.9 1.0
N B:SER35 4.9 29.2 1.0
CG B:TYR71 4.9 32.3 1.0
C B:SER35 5.0 30.0 1.0
C B:GLY34 5.0 29.1 1.0

Fluorine binding site 6 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 6 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:50.4
occ:1.00
 F1 B:1QU401 0.0 50.4 1.0
C32 B:1QU401 1.3 45.0 1.0
F2 B:1QU401 2.1 46.9 1.0
F3 B:1QU401 2.2 50.5 1.0
C16 B:1QU401 2.4 40.0 1.0
C17 B:1QU401 2.7 33.7 1.0
CG1 B:VAL69 3.6 36.0 1.0
NH2 B:ARG128 3.6 54.9 1.0
C15 B:1QU401 3.7 38.7 1.0
O B:PRO70 4.0 37.3 1.0
NE B:ARG128 4.1 52.8 1.0
C18 B:1QU401 4.1 40.9 1.0
CZ B:ARG128 4.1 58.8 1.0
O B:ILE126 4.5 39.7 1.0
CD B:PRO70 4.7 37.7 1.0
CD1 B:TYR71 4.8 34.5 1.0
C14 B:1QU401 4.8 42.1 1.0
C B:PRO70 4.9 36.1 1.0
CE1 B:TYR71 4.9 29.2 1.0
CB B:VAL69 5.0 33.8 1.0

Fluorine binding site 7 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 7 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:55.2
occ:1.00
 F2 C:1QU401 0.0 55.2 1.0
C32 C:1QU401 1.3 47.5 1.0
F1 C:1QU401 2.1 49.5 1.0
F3 C:1QU401 2.2 39.7 1.0
C16 C:1QU401 2.3 40.9 1.0
C17 C:1QU401 2.6 38.5 1.0
C15 C:1QU401 3.6 38.1 1.0
NE C:ARG128 3.9 66.9 1.0
C18 C:1QU401 4.0 34.6 1.0
O C:PRO70 4.1 38.0 1.0
CG1 C:VAL69 4.1 40.2 1.0
NH2 C:ARG128 4.1 76.5 1.0
CZ C:ARG128 4.4 79.2 1.0
O C:ILE126 4.6 31.4 1.0
C14 C:1QU401 4.7 37.6 1.0
C19 C:1QU401 4.8 36.3 1.0
CD C:ARG128 4.9 56.0 1.0
OH C:TYR198 5.0 43.6 1.0

Fluorine binding site 8 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 8 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:39.7
occ:1.00
 F3 C:1QU401 0.0 39.7 1.0
C32 C:1QU401 1.4 47.5 1.0
F1 C:1QU401 2.2 49.5 1.0
F2 C:1QU401 2.2 55.2 1.0
C16 C:1QU401 2.5 40.9 1.0
C15 C:1QU401 3.0 38.1 1.0
C17 C:1QU401 3.6 38.5 1.0
O C:ILE126 3.8 31.4 1.0
CB C:SER35 3.9 30.8 1.0
CA C:SER35 3.9 31.7 1.0
CD1 C:ILE126 4.0 38.4 1.0
O C:GLY34 4.0 35.6 1.0
CG1 C:ILE126 4.1 40.9 1.0
CB C:ILE126 4.1 39.3 1.0
OH C:TYR198 4.3 43.6 1.0
C14 C:1QU401 4.4 37.6 1.0
CE1 C:TYR198 4.5 38.2 1.0
CZ C:TYR198 4.7 38.3 1.0
C18 C:1QU401 4.8 34.6 1.0
C C:ILE126 4.8 33.5 1.0
N C:SER36 4.9 28.9 1.0
C C:GLY34 4.9 29.1 1.0
N C:SER35 4.9 28.2 1.0
C C:SER35 4.9 31.5 1.0

Fluorine binding site 9 out of 9 in 4k9h

Go back to Fluorine Binding Sites List in 4k9h
Fluorine binding site 9 out of 9 in the Bace-1 Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Bace-1 Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:49.5
occ:1.00
 F1 C:1QU401 0.0 49.5 1.0
C32 C:1QU401 1.3 47.5 1.0
F2 C:1QU401 2.1 55.2 1.0
F3 C:1QU401 2.2 39.7 1.0
C16 C:1QU401 2.2 40.9 1.0
C15 C:1QU401 2.9 38.1 1.0
C17 C:1QU401 3.2 38.5 1.0
CB C:SER35 3.4 30.8 1.0
CE1 C:TYR71 3.4 28.3 1.0
CD1 C:TYR71 3.5 25.7 1.0
CG1 C:VAL69 3.7 40.2 1.0
C14 C:1QU401 4.2 37.6 1.0
CA C:SER35 4.3 31.7 1.0
C18 C:1QU401 4.3 34.6 1.0
O C:GLY34 4.4 35.6 1.0
O3 C:1QU401 4.5 34.3 1.0
CG C:TYR71 4.5 27.5 1.0
CZ C:TYR71 4.6 26.2 1.0
OG C:SER35 4.6 32.7 1.0
O C:PRO70 4.7 38.0 1.0
C19 C:1QU401 4.7 36.3 1.0
CA C:TYR71 5.0 34.7 1.0

Reference:

L.D.Pennington, D.A.Whittington, M.D.Bartberger, S.R.Jordan, H.Monenschein, T.T.Nguyen, B.H.Yang, Q.M.Xue, F.Vounatsos, R.C.Wahl, K.Chen, S.Wood, M.Citron, V.F.Patel, S.A.Hitchcock, W.Zhong. Hydroxyethylamine-Based Inhibitors of BACE1: P1-P3 Macrocyclization Can Improve Potency, Selectivity, and Cell Activity. Bioorg.Med.Chem.Lett. V. 23 4459 2013.
ISSN: ISSN 0960-894X
PubMed: 23769639
DOI: 10.1016/J.BMCL.2013.05.028
Page generated: Thu Aug 1 03:07:07 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy