Atomistry » Fluorine » PDB 5esf-5fct » 5f01
Atomistry »
  Fluorine »
    PDB 5esf-5fct »
      5f01 »

Fluorine in PDB 5f01: Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide

Enzymatic activity of Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide, PDB code: 5f01 was solved by D.Banner, J.Benz, M.Stihle, A.Kuglstatter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.78 / 1.52
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.413, 102.413, 170.162, 90.00, 90.00, 120.00
R / Rfree (%) 18.6 / 20.6

Other elements in 5f01:

The structure of Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide (pdb code 5f01). 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 Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide, PDB code: 5f01:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5f01

Go back to Fluorine Binding Sites List in 5f01
Fluorine binding site 1 out of 2 in the Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide


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 Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:23.5
occ:1.00
 F14 A:5T7504 0.0 23.5 1.0
C2 A:5T7504 1.4 22.4 1.0
F15 A:5T7504 2.3 26.2 1.0
C3 A:5T7504 2.4 24.2 1.0
C1 A:5T7504 2.4 20.0 1.0
C9 A:5T7504 2.8 19.0 1.0
C13 A:5T7504 3.0 21.5 1.0
CG A:TYR132 3.6 26.0 1.0
O4 A:5T7504 3.6 20.9 1.0
N6 A:5T7504 3.6 18.9 1.0
CD2 A:TYR132 3.7 27.4 1.0
CD1 A:TYR132 3.8 26.8 1.0
O A:HOH914 4.0 46.3 1.0
C7 A:5T7504 4.0 19.6 1.0
CE2 A:TYR132 4.0 28.3 1.0
C5 A:5T7504 4.0 19.7 1.0
CB A:TYR132 4.1 28.6 1.0
O A:HOH977 4.1 41.0 1.0
CE1 A:TYR132 4.1 25.3 1.0
CZ A:TYR132 4.2 24.9 1.0
C8 A:5T7504 4.3 19.3 1.0
C10 A:5T7504 4.7 21.6 1.0
O11 A:5T7504 4.8 23.2 1.0

Fluorine binding site 2 out of 2 in 5f01

Go back to Fluorine Binding Sites List in 5f01
Fluorine binding site 2 out of 2 in the Crystal Structure of Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide


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 Bace-1 in Complex with (1SR,2SR)-2-((R)-2-Amino- 5,5-Difluoro-4-Methyl-5,6-Dihydro-4H-1,3-Oxazin-4-Yl)-N-(3- Chloroquinolin-8-Yl)Cyclopropanecarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:26.2
occ:1.00
 F15 A:5T7504 0.0 26.2 1.0
C2 A:5T7504 1.4 22.4 1.0
F14 A:5T7504 2.3 23.5 1.0
C1 A:5T7504 2.4 20.0 1.0
C3 A:5T7504 2.4 24.2 1.0
O4 A:5T7504 2.7 20.9 1.0
C13 A:5T7504 2.8 21.5 1.0
N6 A:5T7504 2.9 18.9 1.0
C5 A:5T7504 3.0 19.7 1.0
O A:HOH914 3.7 46.3 1.0
CD1 A:TYR132 3.7 26.8 1.0
C9 A:5T7504 3.7 19.0 1.0
CE1 A:TYR132 3.9 25.3 1.0
N16 A:5T7504 4.1 18.9 1.0
CG A:TYR132 4.2 26.0 1.0
O A:HOH854 4.4 44.6 1.0
CZ A:TYR132 4.5 24.9 1.0
O A:HOH820 4.7 35.1 1.0
CB A:TYR132 4.8 28.6 1.0
C7 A:5T7504 4.8 19.6 1.0
CD2 A:TYR132 4.8 27.4 1.0
CE2 A:TYR132 5.0 28.3 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Tue Jul 15 03:26:41 2025

Last articles

Ni in 4BO0
Ni in 4BF5
Ni in 4AWX
Ni in 4B29
Ni in 4AVK
Ni in 4AVJ
Ni in 4AVI
Ni in 4AV0
Ni in 4AVH
Ni in 4AUY
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy