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Fluorine in PDB 3bgl: Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors

Enzymatic activity of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors:
1.1.1.34;

Protein crystallography data

The structure of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors, PDB code: 3bgl was solved by B.C.Finzel, A.Pavlovsky, W.K.C.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.23
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.588, 172.156, 75.148, 90.00, 117.24, 90.00
R / Rfree (%) 20.8 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors (pdb code 3bgl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors, PDB code: 3bgl:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3bgl

Go back to Fluorine Binding Sites List in 3bgl
Fluorine binding site 1 out of 4 in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2

b:37.1
occ:1.00
 F1 A:RID2 0.0 37.1 1.0
C30 A:RID2 1.3 34.8 1.0
C24 A:RID2 2.3 35.1 1.0
C15 A:RID2 2.4 34.6 1.0
NE A:ARG590 2.9 29.2 1.0
CZ A:ARG590 3.2 29.7 1.0
OG A:SER661 3.3 38.4 1.0
CD A:ARG590 3.4 29.4 1.0
CG1 A:VAL683 3.5 30.7 1.0
NH2 A:ARG590 3.6 29.0 1.0
C21 A:RID2 3.6 34.6 1.0
C18 A:RID2 3.6 34.3 1.0
NH1 A:ARG590 3.7 29.3 1.0
CB A:VAL683 4.0 29.8 1.0
CB A:SER684 4.0 27.2 1.0
C A:VAL683 4.0 29.1 1.0
O A:VAL683 4.0 29.5 1.0
N A:SER684 4.1 28.3 1.0
C27 A:RID2 4.1 33.9 1.0
CG A:ARG590 4.1 28.9 1.0
CB A:SER661 4.2 38.4 1.0
CA A:SER684 4.5 27.3 1.0
O A:HOH977 4.6 42.9 1.0
CA A:VAL683 4.6 29.7 1.0
O A:HOH997 4.9 55.8 1.0

Fluorine binding site 2 out of 4 in 3bgl

Go back to Fluorine Binding Sites List in 3bgl
Fluorine binding site 2 out of 4 in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:39.8
occ:1.00
 F1 B:RID1 0.0 39.8 1.0
C30 B:RID1 1.3 38.5 1.0
C24 B:RID1 2.3 38.5 1.0
C15 B:RID1 2.4 37.9 1.0
NE B:ARG590 2.9 33.6 1.0
CZ B:ARG590 2.9 34.1 1.0
NH1 B:ARG590 3.1 34.3 1.0
CD B:ARG590 3.1 32.7 1.0
CG1 B:VAL683 3.5 31.2 1.0
NH2 B:ARG590 3.6 35.1 1.0
CB B:SER684 3.6 29.2 1.0
C21 B:RID1 3.6 37.7 1.0
C18 B:RID1 3.6 37.9 1.0
OG B:SER661 3.7 43.0 1.0
N B:SER684 3.9 29.7 1.0
O B:VAL683 3.9 29.8 1.0
C B:VAL683 3.9 30.1 1.0
C27 B:RID1 4.1 37.5 1.0
CG2 B:VAL683 4.1 31.7 1.0
CG B:ARG590 4.2 32.0 1.0
CA B:SER684 4.2 29.3 1.0
CB B:VAL683 4.3 31.0 1.0
CB B:SER661 4.7 42.5 1.0
CA B:VAL683 4.7 30.8 1.0
OG B:SER684 4.7 29.4 1.0

Fluorine binding site 3 out of 4 in 3bgl

Go back to Fluorine Binding Sites List in 3bgl
Fluorine binding site 3 out of 4 in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:36.1
occ:1.00
 F1 C:RID4 0.0 36.1 1.0
C30 C:RID4 1.3 34.7 1.0
C24 C:RID4 2.3 34.5 1.0
C15 C:RID4 2.4 34.8 1.0
NE C:ARG590 2.7 30.3 1.0
CZ C:ARG590 3.0 30.5 1.0
CG1 C:VAL683 3.1 30.2 1.0
CD C:ARG590 3.2 29.7 1.0
NH2 C:ARG590 3.4 30.8 1.0
OG C:SER661 3.5 38.2 1.0
C21 C:RID4 3.6 34.5 1.0
C18 C:RID4 3.6 34.8 1.0
NH1 C:ARG590 3.7 30.7 1.0
O C:VAL683 3.9 29.3 1.0
CB C:SER684 4.0 28.6 1.0
C C:VAL683 4.0 29.4 1.0
CG C:ARG590 4.0 29.4 1.0
C27 C:RID4 4.1 33.7 1.0
N C:SER684 4.1 28.8 1.0
O C:HOH987 4.2 37.2 1.0
CB C:VAL683 4.3 29.8 1.0
CG2 C:VAL683 4.5 30.6 1.0
CA C:SER684 4.5 28.3 1.0
CB C:SER661 4.6 38.1 1.0
CA C:VAL683 4.8 29.8 1.0

Fluorine binding site 4 out of 4 in 3bgl

Go back to Fluorine Binding Sites List in 3bgl
Fluorine binding site 4 out of 4 in the Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:37.6
occ:1.00
 F1 D:RID3 0.0 37.6 1.0
C30 D:RID3 1.3 36.4 1.0
C24 D:RID3 2.4 36.0 1.0
C15 D:RID3 2.4 36.2 1.0
NE D:ARG590 2.7 33.9 1.0
CD D:ARG590 3.2 33.4 1.0
CZ D:ARG590 3.2 34.7 1.0
CG1 D:VAL683 3.3 32.2 1.0
C21 D:RID3 3.6 35.6 1.0
NH2 D:ARG590 3.6 34.8 1.0
OG D:SER661 3.6 42.6 1.0
C18 D:RID3 3.7 35.7 1.0
O D:VAL683 3.8 31.7 1.0
CG D:ARG590 3.9 32.8 1.0
CB D:SER684 4.0 29.2 1.0
NH1 D:ARG590 4.0 34.8 1.0
C D:VAL683 4.0 31.3 1.0
CG2 D:VAL683 4.1 32.6 1.0
C27 D:RID3 4.1 35.8 1.0
N D:SER684 4.2 30.2 1.0
CB D:VAL683 4.2 31.9 1.0
CB D:SER661 4.5 41.9 1.0
CA D:SER684 4.5 29.3 1.0
O D:HOH1080 4.7 43.8 1.0
CA D:VAL683 4.7 32.0 1.0
CE D:MET657 5.0 48.2 1.0

Reference:

W.K.Park, R.M.Kennedy, S.D.Larsen, S.Miller, B.D.Roth, Y.Song, B.A.Steinbaugh, K.Sun, B.D.Tait, M.C.Kowala, B.K.Trivedi, B.Auerbach, V.Askew, L.Dillon, J.C.Hanselman, Z.Lin, G.H.Lu, A.Robertson, C.Sekerke. Hepatoselectivity of Statins: Design and Synthesis of 4-Sulfamoyl Pyrroles As Hmg-Coa Reductase Inhibitors. Bioorg.Med.Chem.Lett. V. 18 1151 2008.
ISSN: ISSN 0960-894X
PubMed: 18155906
DOI: 10.1016/J.BMCL.2007.11.124
Page generated: Sun Dec 13 11:43:23 2020

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