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Fluorine in PDB 5ezz: Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine

Enzymatic activity of Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine, PDB code: 5ezz 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) 47.84 / 2.10
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.670, 102.670, 170.120, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 24

Other elements in 5ezz:

The structure of Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine 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 (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine (pdb code 5ezz). 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 (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine, PDB code: 5ezz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5ezz

Go back to Fluorine Binding Sites List in 5ezz
Fluorine binding site 1 out of 2 in the Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine


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 (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:46.7
occ:1.00
 F22 A:5T6501 0.0 46.7 1.0
C14 A:5T6501 1.4 41.0 1.0
O11 A:5T6501 2.3 38.1 1.0
F21 A:5T6501 2.3 42.1 1.0
C8 A:5T6501 2.8 35.5 1.0
O A:HOH837 3.3 53.4 1.0
C12 A:5T6501 3.3 35.3 1.0
C30 A:5T6501 3.4 37.5 1.0
O A:HOH642 3.4 26.4 1.0
C19 A:5T6501 3.7 33.5 1.0
CG A:ARG189 4.1 41.8 1.0
NE A:ARG189 4.1 50.1 1.0
CG1 A:VAL130 4.2 46.6 1.0
NH2 A:ARG189 4.2 52.7 1.0
CZ A:ARG189 4.2 52.7 1.0
CB A:SER96 4.4 25.2 1.0
C9 A:5T6501 4.5 34.6 1.0
OD1 A:ASN98 4.5 30.6 1.0
C17 A:5T6501 4.7 32.0 1.0
O A:HOH657 4.7 24.0 1.0
CD A:ARG189 4.7 46.0 1.0
NE1 A:TRP137 4.8 38.2 1.0
O A:ILE187 4.9 35.5 1.0
NH1 A:ARG189 5.0 54.3 1.0

Fluorine binding site 2 out of 2 in 5ezz

Go back to Fluorine Binding Sites List in 5ezz
Fluorine binding site 2 out of 2 in the Crystal Structure of Bace-1 in Complex with (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine


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 (4S)-4-[3-(5-Chloro-3- Pyridyl)Phenyl]-4-[4-(Difluoromethoxy)-3-Methyl-Phenyl]-5H-Oxazol-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:42.1
occ:1.00
 F21 A:5T6501 0.0 42.1 1.0
C14 A:5T6501 1.4 41.0 1.0
O11 A:5T6501 2.2 38.1 1.0
F22 A:5T6501 2.3 46.7 1.0
OD1 A:ASN98 3.1 30.6 1.0
C8 A:5T6501 3.3 35.5 1.0
CG A:ASN98 3.5 30.2 1.0
O A:HOH642 3.5 26.4 1.0
CZ2 A:TRP137 3.5 37.7 1.0
CB A:ASN98 3.6 28.2 1.0
O A:HOH657 3.7 24.0 1.0
NE1 A:TRP137 3.9 38.2 1.0
C19 A:5T6501 3.9 33.5 1.0
CG A:ARG189 4.0 41.8 1.0
CE2 A:TRP137 4.0 38.3 1.0
ND2 A:ASN98 4.4 32.8 1.0
C12 A:5T6501 4.5 35.3 1.0
CG1 A:VAL130 4.5 46.6 1.0
CB A:ARG189 4.6 39.9 1.0
CH2 A:TRP137 4.6 37.8 1.0
CG2 A:VAL130 4.6 46.0 1.0
N A:ASN98 4.8 27.8 1.0
C30 A:5T6501 4.8 37.5 1.0
CA A:ASN98 4.8 27.6 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 09:16:35 2024

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