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Fluorine in PDB 4j0p: Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide

Enzymatic activity of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide, PDB code: 4j0p was solved by A.Kuglstatter, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.08 / 1.97
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.537, 102.537, 169.795, 90.00, 90.00, 120.00
R / Rfree (%) 17.6 / 23.1

Other elements in 4j0p:

The structure of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide (pdb code 4j0p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide, PDB code: 4j0p:

Fluorine binding site 1 out of 1 in 4j0p

Go back to Fluorine Binding Sites List in 4j0p
Fluorine binding site 1 out of 1 in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide


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 5-Cyano-Pyridine-2- Carboxylic Acid [3-((S)-2-Amino-4-Methyl-5,6-Dihydro-4H-[1,3]Oxazin- 4-Yl)-4-Fluoro-Phenyl]-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:42.3
occ:1.00
 F18 A:1H8504 0.0 42.3 1.0
C13 A:1H8504 1.4 41.0 1.0
C15 A:1H8504 2.4 38.0 1.0
C12 A:1H8504 2.4 36.7 1.0
C19 A:1H8504 2.9 38.2 1.0
C20 A:1H8504 3.0 33.5 1.0
CE1 A:PHE169 3.2 36.3 1.0
C22 A:1H8504 3.2 38.6 1.0
CD1 A:PHE169 3.4 36.4 1.0
CE2 A:TYR132 3.5 53.7 1.0
CD2 A:TYR132 3.5 55.1 1.0
C14 A:1H8504 3.6 34.9 1.0
C17 A:1H8504 3.7 36.5 1.0
O A:HOH796 3.9 61.7 1.0
C16 A:1H8504 4.1 34.3 1.0
CZ A:TYR132 4.2 58.3 1.0
CG A:TYR132 4.2 55.8 1.0
C23 A:1H8504 4.2 35.8 1.0
CD1 A:ILE179 4.3 40.7 1.0
N21 A:1H8504 4.4 33.6 1.0
CZ A:PHE169 4.5 37.5 1.0
CD1 A:TYR132 4.7 61.4 1.0
CE1 A:TYR132 4.7 63.0 1.0
CG A:PHE169 4.7 34.0 1.0
OH A:TYR132 4.8 64.8 1.0
CB A:TYR132 5.0 53.0 1.0

Reference:

H.Hilpert, W.Guba, T.J.Woltering, W.Wostl, E.Pinard, H.Mauser, A.V.Mayweg, M.Rogers-Evans, R.Humm, D.Krummenacher, T.Muser, C.Schnider, H.Jacobsen, L.Ozmen, A.Bergadano, D.W.Banner, R.Hochstrasser, A.Kuglstatter, P.David-Pierson, H.Fischer, A.Polara, R.Narquizian. Beta-Secretase (BACE1) Inhibitors with High in Vivo Efficacy Suitable For Clinical Evaluation in Alzheimer'S Disease. J.Med.Chem. V. 56 3980 2013.
ISSN: ISSN 0022-2623
PubMed: 23590342
DOI: 10.1021/JM400225M
Page generated: Thu Aug 1 02:43:00 2024

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