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Fluorine in PDB 4s1g: Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium

Enzymatic activity of Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium

All present enzymatic activity of Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium:
3.4.23.15;

Protein crystallography data

The structure of Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium, PDB code: 4s1g was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.17 / 2.10
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 141.630, 141.630, 141.630, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 22.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium (pdb code 4s1g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium, PDB code: 4s1g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4s1g

Go back to Fluorine Binding Sites List in 4s1g
Fluorine binding site 1 out of 2 in the Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:34.1
occ:1.00
 F20 A:43T502 0.0 34.1 1.0
C18 A:43T502 1.3 34.7 1.0
C17 A:43T502 2.3 34.9 1.0
C19 A:43T502 2.4 32.2 1.0
CE1 A:HIS367 3.1 40.0 1.0
O A:HOH678 3.2 38.9 1.0
NE2 A:HIS367 3.3 40.0 1.0
CE A:MET369 3.4 49.4 1.0
O A:HOH757 3.4 49.3 1.0
C16 A:43T502 3.6 30.9 1.0
C14 A:43T502 3.6 32.5 1.0
O A:HOH627 3.6 33.2 1.0
O A:HOH638 3.9 32.1 1.0
CG A:MET369 4.0 49.9 1.0
C15 A:43T502 4.1 29.4 1.0
SD A:MET369 4.3 54.7 1.0
CB A:MET369 4.3 45.5 1.0
ND1 A:HIS367 4.4 41.3 1.0
O A:HOH758 4.4 50.9 1.0
CD2 A:HIS367 4.7 40.3 1.0
C21 A:43T502 4.8 32.7 1.0
CG2 A:THR151 4.8 35.7 1.0
C10 A:43T502 4.8 30.9 1.0
O22 A:43T502 4.9 34.3 1.0

Fluorine binding site 2 out of 2 in 4s1g

Go back to Fluorine Binding Sites List in 4s1g
Fluorine binding site 2 out of 2 in the Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rein in Complex with (S)-1-(3-Fluoro-5-(((S)-1-Phenylethyl)Carbamoyl) Benzyl)-4-Isopropyl-4-Methyl-6-Oxotetrahydropyrimidin-2(1H)-Iminium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:50.7
occ:1.00
 F20 B:43T502 0.0 50.7 1.0
C18 B:43T502 1.3 47.6 1.0
C17 B:43T502 2.3 45.8 1.0
C19 B:43T502 2.4 43.2 1.0
CE B:MET369 3.4 57.4 1.0
O B:HOH649 3.5 43.0 1.0
O B:HOH644 3.5 44.9 1.0
CE1 B:HIS367 3.5 49.8 1.0
C16 B:43T502 3.6 41.9 1.0
C14 B:43T502 3.6 41.4 1.0
NE2 B:HIS367 3.7 50.1 1.0
CG B:MET369 3.7 55.4 1.0
SD B:MET369 3.8 61.0 1.0
O B:HOH637 3.9 43.6 1.0
C15 B:43T502 4.1 42.0 1.0
CB B:MET369 4.4 50.3 1.0
C21 B:43T502 4.7 41.6 1.0
ND1 B:HIS367 4.8 50.3 1.0
O22 B:43T502 4.8 46.1 1.0
C10 B:43T502 4.9 43.8 1.0

Reference:

B.A.Mckittrick, J.P.Caldwell. Iminopyrimidinones: A Novel Pharmacophore For the Development of Orally Active Renin Inhibitors Bioorg.Med.Chem.Lett..
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2015.02.003
Page generated: Thu Aug 1 05:41:58 2024

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