Atomistry » Chlorine » PDB 4fm6-4fuy » 4frs
Atomistry »
  Chlorine »
    PDB 4fm6-4fuy »
      4frs »

Chlorine in PDB 4frs: Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium

Enzymatic activity of Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium

All present enzymatic activity of Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium:
3.4.23.46;

Protein crystallography data

The structure of Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium, PDB code: 4frs was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.17 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.473, 89.495, 131.427, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 22.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium (pdb code 4frs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium, PDB code: 4frs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4frs

Go back to Chlorine Binding Sites List in 4frs
Chlorine binding site 1 out of 2 in the Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:28.6
occ:1.00
 CL A:0V6501 0.0 28.6 1.0
C3 A:0V6501 1.7 24.5 1.0
C2 A:0V6501 2.7 21.4 1.0
C4 A:0V6501 2.8 19.1 1.0
C11 A:0V6501 3.3 20.5 1.0
C6 A:0V6501 3.4 20.2 1.0
CD2 A:TYR132 3.4 35.5 1.0
O A:GLY135 3.4 48.4 1.0
N A:GLY135 3.5 49.4 1.0
C12 A:0V6501 3.6 20.3 1.0
CD1 A:PHE169 3.6 27.4 1.0
CE1 A:PHE169 3.7 28.6 1.0
CB A:GLN134 3.7 51.0 1.0
CE2 A:TYR132 3.9 35.6 1.0
CG A:TYR132 4.0 35.8 1.0
C5 A:0V6501 4.0 21.4 1.0
CA A:GLY135 4.1 47.5 1.0
C A:GLY135 4.1 47.6 1.0
S1 A:0V6501 4.2 20.2 1.0
CB A:TYR132 4.3 37.9 1.0
C7 A:0V6501 4.3 23.6 1.0
C A:GLN134 4.4 53.9 1.0
O21 A:0V6501 4.5 25.6 1.0
O A:HOH955 4.6 31.7 1.0
CA A:GLN134 4.6 50.1 1.0
CG A:GLN134 4.8 61.1 1.0
N10 A:0V6501 4.8 16.8 1.0
CZ A:TYR132 4.8 42.0 1.0
CD1 A:TYR132 4.9 36.6 1.0
CG A:PHE169 4.9 25.2 1.0
CD1 A:ILE179 4.9 30.4 1.0
CZ A:PHE169 5.0 26.3 1.0

Chlorine binding site 2 out of 2 in 4frs

Go back to Chlorine Binding Sites List in 4frs
Chlorine binding site 2 out of 2 in the Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Bace in Complex with (S)-4-(3-Chloro-5-(5-(Prop-1-Yn-1- Yl)Pyridin-3-Yl)Thiophen-2-Yl)-1,4-Dimethyl-6-Oxotetrahydropyrimidin- 2(1H)-Iminium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:26.0
occ:1.00
 CL B:0V6501 0.0 26.0 1.0
C3 B:0V6501 1.7 23.8 1.0
C2 B:0V6501 2.7 19.7 1.0
C4 B:0V6501 2.8 21.9 1.0
C6 B:0V6501 3.3 21.6 1.0
C11 B:0V6501 3.3 19.3 1.0
CD2 B:TYR132 3.4 27.1 1.0
C12 B:0V6501 3.6 18.6 1.0
O B:GLY135 3.6 27.4 1.0
CD1 B:PHE169 3.7 24.1 1.0
CE1 B:PHE169 3.8 25.5 1.0
CE2 B:TYR132 3.9 27.6 1.0
N B:GLY135 3.9 28.2 1.0
C B:GLN134 4.0 35.5 1.0
C5 B:0V6501 4.0 22.0 1.0
CA B:GLY135 4.0 26.6 1.0
CG B:TYR132 4.0 27.2 1.0
C B:GLY135 4.1 27.9 1.0
O B:GLN134 4.1 36.9 1.0
C7 B:0V6501 4.2 23.5 1.0
CB B:GLN134 4.2 34.5 1.0
S1 B:0V6501 4.2 19.4 1.0
CB B:TYR132 4.2 28.1 1.0
CG B:GLN134 4.3 41.5 1.0
O21 B:0V6501 4.4 23.8 1.0
CA B:GLN134 4.7 32.9 1.0
O B:HOH925 4.7 25.9 1.0
N10 B:0V6501 4.7 18.6 1.0
CZ B:TYR132 4.9 32.3 1.0
CD1 B:TYR132 5.0 28.9 1.0
CG B:PHE169 5.0 21.2 1.0

Reference:

A.W.Stamford, J.D.Scott, S.W.Li, S.Babu, D.Tadesse, R.Hunter, Y.Wu, J.Misiaszek, J.N.Cumming, E.J.Gilbert, C.Huang, B.A.Mckittrick, L.Hong, T.Guo, Z.Zhu, C.Strickland, P.Orth, J.H.Voigt, M.E.Kennedy, X.Chen, R.Kuvelkar, R.Hodgson, L.A.Hyde, K.Cox, L.Favreau, E.M.Parker, W.J.Greenlee. Discovery of An Orally Available, Brain Penetrant BACE1 Inhibitor That Affords Robust Cns A(Beta) Reduction Acs Med Chem Lett V. 3 897 2012.
ISSN: ISSN 1948-5875
PubMed: 23412139
DOI: 10.1021/ML3001165
Page generated: Sat Dec 12 10:37:53 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy