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Chlorine 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:

Fluorine (F) 2 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was 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:

Chlorine binding site 1 out of 1 in 5f01

Go back to Chlorine Binding Sites List in 5f01
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl504

b:22.2
occ:1.00
 CL2 A:5T7504 0.0 22.2 1.0
C24 A:5T7504 1.7 21.9 1.0
C25 A:5T7504 2.7 20.7 1.0
C23 A:5T7504 2.7 21.2 1.0
OXT A:ACT507 3.3 26.0 1.0
CB A:ALA396 3.5 18.5 1.0
O A:HOH686 3.7 31.6 1.0
OG1 A:THR293 3.7 20.1 1.0
CA A:GLY74 3.8 17.7 1.0
N26 A:5T7504 3.9 20.8 1.0
C A:ACT507 3.9 29.4 1.0
C22 A:5T7504 4.0 21.6 1.0
CA A:THR293 4.0 18.7 1.0
CE1 A:TYR75 4.1 17.3 1.0
CD1 A:TYR75 4.2 16.7 1.0
N A:GLY74 4.2 18.5 1.0
N A:THR293 4.3 19.0 1.0
O A:THR292 4.3 19.0 1.0
O A:SER290 4.4 16.7 1.0
CB A:THR293 4.4 20.2 1.0
CH3 A:ACT507 4.4 39.4 1.0
C21 A:5T7504 4.4 21.2 1.0
C A:THR292 4.5 18.8 1.0
O A:ACT507 4.6 30.9 1.0
O A:HOH802 4.6 18.7 1.0
C A:GLY74 4.8 17.6 1.0
CA A:ALA396 4.9 17.2 1.0
CG2 A:THR293 4.9 20.6 1.0
NH2 A:ARG368 4.9 20.9 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: Fri Jul 26 07:35:00 2024

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