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

Fluorine in PDB 5ezx: Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone

Enzymatic activity of Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone, PDB code: 5ezx 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) 47.73 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.320, 102.320, 169.820, 90.00, 90.00, 120.00
R / Rfree (%) 20.8 / 23.6

Other elements in 5ezx:

The structure of Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone 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 {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone (pdb code 5ezx). 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 {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone, PDB code: 5ezx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5ezx

Go back to Fluorine Binding Sites List in 5ezx
Fluorine binding site 1 out of 2 in the Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone


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 {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:52.9
occ:1.00
 F23 A:5T5501 0.0 52.9 1.0
C12 A:5T5501 1.4 52.8 1.0
F24 A:5T5501 2.3 55.2 1.0
O16 A:5T5501 2.3 50.7 1.0
O A:HOH758 3.2 38.8 1.0
C21 A:5T5501 3.3 46.5 1.0
C25 A:5T5501 3.5 44.7 1.0
NE A:ARG189 3.6 42.6 1.0
CZ A:ARG189 3.6 45.4 1.0
NH2 A:ARG189 3.7 46.5 1.0
CG A:ARG189 3.7 34.6 1.0
CG1 A:VAL130 3.7 42.6 1.0
O A:HOH768 4.1 45.1 1.0
CD A:ARG189 4.3 37.4 1.0
NH1 A:ARG189 4.3 45.2 1.0
OD1 A:ASN98 4.5 23.9 1.0
CB A:SER96 4.5 19.1 1.0
C26 A:5T5501 4.6 43.2 1.0
O A:ILE187 4.6 26.1 1.0
C18 A:5T5501 4.8 40.6 1.0
O A:HOH654 4.9 18.2 1.0
CB A:ARG189 5.0 32.0 1.0

Fluorine binding site 2 out of 2 in 5ezx

Go back to Fluorine Binding Sites List in 5ezx
Fluorine binding site 2 out of 2 in the Crystal Structure of Bace-1 in Complex with {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone


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 {(1R,2R)-2-[(R)-2-Amino-4- (4-Difluoromethoxy-Phenyl)-4,5-Dihydro-Oxazol-4-Yl]-Cyclopropyl}-(5- Chloro-Pyridin-3-Yl)-Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.2
occ:1.00
 F24 A:5T5501 0.0 55.2 1.0
C12 A:5T5501 1.4 52.8 1.0
F23 A:5T5501 2.3 52.9 1.0
O16 A:5T5501 2.3 50.7 1.0
C21 A:5T5501 2.8 46.5 1.0
C25 A:5T5501 2.8 44.7 1.0
NH2 A:ARG189 3.2 46.5 1.0
O A:HOH768 3.6 45.1 1.0
CZ A:ARG189 3.7 45.4 1.0
C26 A:5T5501 3.9 43.2 1.0
C18 A:5T5501 4.0 40.6 1.0
NH1 A:ARG189 4.3 45.2 1.0
CG1 A:VAL130 4.3 42.6 1.0
CD2 A:TYR132 4.3 55.8 1.0
NE A:ARG189 4.4 42.6 1.0
CB A:TYR132 4.5 52.7 1.0
CG A:TYR132 4.7 55.1 1.0
C19 A:5T5501 4.8 41.0 1.0
C11 A:5T5501 4.9 36.7 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: Thu Aug 1 09:16:31 2024

Last articles

As in 3MSZ
As in 3N5F
As in 3MDO
As in 3LPU
As in 3LPT
As in 3JZB
As in 3LLM
As in 3JZC
As in 3L4P
As in 3KZP
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy