Atomistry » Fluorine » PDB 4j0v-4jps » 4j1h
Atomistry »
  Fluorine »
    PDB 4j0v-4jps »
      4j1h »

Fluorine in PDB 4j1h: Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-5,6- Dihydro-4H-[1,3]Oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide, PDB code: 4j1h 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) 47.56 / 2.20
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.685, 102.685, 168.873, 90.00, 90.00, 120.00
R / Rfree (%) 18.6 / 23.6

Other elements in 4j1h:

The structure of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-5,6- Dihydro-4H-[1,3]Oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide (pdb code 4j1h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-5,6- Dihydro-4H-[1,3]Oxazin-4-Yl)-4-Fluoro-Phenyl]-Amide, PDB code: 4j1h:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4j1h

Go back to Fluorine Binding Sites List in 4j1h
Fluorine binding site 1 out of 4 in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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:41.2
occ:1.00
 F13 A:1HJ504 0.0 41.2 1.0
C12 A:1HJ504 1.3 38.6 1.0
C11 A:1HJ504 2.3 42.2 1.0
C7 A:1HJ504 2.4 32.7 1.0
C15 A:1HJ504 2.8 29.5 1.0
C6 A:1HJ504 2.9 34.0 1.0
C2 A:1HJ504 3.1 34.5 1.0
CE1 A:PHE169 3.3 32.3 1.0
CE2 A:TYR132 3.3 35.9 0.5
CD1 A:PHE169 3.5 30.3 1.0
C10 A:1HJ504 3.6 38.6 1.0
C8 A:1HJ504 3.6 30.6 1.0
CD2 A:TYR132 3.6 36.5 0.5
CZ A:TYR132 4.0 36.3 0.5
C9 A:1HJ504 4.0 34.3 1.0
CD1 A:ILE179 4.1 33.5 0.7
N5 A:1HJ504 4.3 31.2 1.0
O A:HOH1039 4.4 54.6 1.0
CG A:TYR132 4.4 36.8 0.5
OH A:TYR132 4.5 37.7 0.5
CZ A:PHE169 4.5 31.5 1.0
C1 A:1HJ504 4.6 39.3 1.0
CE1 A:TYR132 4.7 35.2 0.5
CG A:PHE169 4.9 31.8 1.0
CD1 A:TYR132 4.9 35.5 0.5
O A:HOH1123 5.0 46.5 1.0

Fluorine binding site 2 out of 4 in 4j1h

Go back to Fluorine Binding Sites List in 4j1h
Fluorine binding site 2 out of 4 in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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 2 of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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:49.4
occ:1.00
 F28 A:1HJ504 0.0 49.4 1.0
C27 A:1HJ504 1.4 46.3 1.0
F29 A:1HJ504 2.2 42.0 1.0
F30 A:1HJ504 2.3 47.7 1.0
C1 A:1HJ504 2.4 39.3 1.0
C2 A:1HJ504 2.9 34.5 1.0
CD1 A:TYR132 3.1 35.5 0.5
O A:HOH1115 3.1 59.4 1.0
O3 A:1HJ504 3.6 31.7 1.0
CG A:TYR132 3.6 36.8 0.5
CE1 A:TYR132 3.8 35.2 0.5
CB A:TYR132 3.8 40.3 0.5
C6 A:1HJ504 4.3 34.0 1.0
CD2 A:TYR132 4.6 36.5 0.5
CA A:TYR132 4.6 48.6 0.5
C4 A:1HJ504 4.7 32.4 1.0
CZ A:TYR132 4.7 36.3 0.5
C15 A:1HJ504 4.9 29.5 1.0
O A:HOH1118 4.9 47.7 1.0
N5 A:1HJ504 5.0 31.2 1.0
N A:THR133 5.0 72.4 1.0

Fluorine binding site 3 out of 4 in 4j1h

Go back to Fluorine Binding Sites List in 4j1h
Fluorine binding site 3 out of 4 in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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 3 of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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:42.0
occ:1.00
 F29 A:1HJ504 0.0 42.0 1.0
C27 A:1HJ504 1.4 46.3 1.0
F28 A:1HJ504 2.2 49.4 1.0
C1 A:1HJ504 2.3 39.3 1.0
F30 A:1HJ504 2.4 47.7 1.0
O3 A:1HJ504 2.8 31.7 1.0
C2 A:1HJ504 3.7 34.5 1.0
C4 A:1HJ504 4.0 32.4 1.0
O A:HOH1115 4.1 59.4 1.0
N14 A:1HJ504 4.7 29.1 1.0
O A:HOH1118 4.7 47.7 1.0
N5 A:1HJ504 4.8 31.2 1.0
C6 A:1HJ504 4.9 34.0 1.0

Fluorine binding site 4 out of 4 in 4j1h

Go back to Fluorine Binding Sites List in 4j1h
Fluorine binding site 4 out of 4 in the Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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 4 of Crystal Structure of Bace-1 in Complex with 5-Cyano-Pyridine-2- Carboxylic Acid [3-((4S,6R)-2-Amino-4-Methyl-6-Trifluoromethyl-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:47.7
occ:1.00
 F30 A:1HJ504 0.0 47.7 1.0
C27 A:1HJ504 1.4 46.3 1.0
F28 A:1HJ504 2.3 49.4 1.0
F29 A:1HJ504 2.4 42.0 1.0
C1 A:1HJ504 2.5 39.3 1.0
O3 A:1HJ504 2.8 31.7 1.0
C2 A:1HJ504 2.9 34.5 1.0
C4 A:1HJ504 4.0 32.4 1.0
C6 A:1HJ504 4.2 34.0 1.0
N5 A:1HJ504 4.5 31.2 1.0
C7 A:1HJ504 4.6 32.7 1.0
O A:HOH1115 4.9 59.4 1.0
C8 A:1HJ504 4.9 30.6 1.0
N14 A:1HJ504 5.0 29.1 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 02:45:33 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy