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Fluorine in PDB 2q1l: Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors

Enzymatic activity of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors:
1.1.1.34;

Protein crystallography data

The structure of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors, PDB code: 2q1l was solved by A.Pavlovsky, J.A.Pfefferkorn, M.S.Harris, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.49 / 2.05
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.732, 176.958, 76.735, 90.00, 118.83, 90.00
R / Rfree (%) 22.3 / 26.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors (pdb code 2q1l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors, PDB code: 2q1l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 1 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective 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 Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F876

b:44.0
occ:1.00
F1 A:882876 0.0 44.0 1.0
C30 A:882876 1.3 42.5 1.0
C24 A:882876 2.4 41.6 1.0
C15 A:882876 2.4 42.6 1.0
NH1 B:ARG590 2.9 39.0 1.0
OG B:SER661 2.9 47.9 1.0
CD B:ARG590 3.2 36.4 1.0
CG1 B:VAL683 3.3 30.7 1.0
CZ B:ARG590 3.3 38.4 1.0
NE B:ARG590 3.4 37.6 1.0
C21 A:882876 3.6 40.8 1.0
C18 A:882876 3.7 41.7 1.0
CG2 B:VAL683 3.7 30.6 1.0
CB B:VAL683 4.1 30.1 1.0
C27 A:882876 4.1 40.3 1.0
CB B:SER661 4.2 46.9 1.0
NH2 B:ARG590 4.3 37.6 1.0
O B:VAL683 4.3 29.2 1.0
C B:VAL683 4.3 29.4 1.0
CG B:ARG590 4.5 34.1 1.0
N B:SER684 4.5 28.9 1.0
CB B:SER684 4.6 28.6 1.0
O B:HOH983 4.7 39.6 1.0
CA B:VAL683 4.8 30.1 1.0

Fluorine binding site 2 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 2 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective 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 Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F876

b:40.2
occ:1.00
F2 A:882876 0.0 40.2 1.0
C28 A:882876 1.3 38.5 1.0
C22 A:882876 2.4 37.8 1.0
C19 A:882876 2.4 37.6 1.0
N A:HIS861 2.9 56.7 1.0
CA A:HIS861 3.3 58.0 1.0
O A:ALA856 3.3 35.5 1.0
CD2 A:HIS861 3.4 61.6 1.0
C25 A:882876 3.6 37.5 1.0
C16 A:882876 3.6 36.6 1.0
O B:HOH983 4.0 39.6 1.0
C A:GLY860 4.1 55.1 1.0
C31 A:882876 4.1 36.9 1.0
CG A:HIS861 4.1 60.1 1.0
C A:ALA856 4.2 35.4 1.0
CB A:HIS861 4.2 58.4 1.0
O A:HOH978 4.2 83.7 1.0
CA A:GLY860 4.4 53.5 1.0
C A:HIS861 4.4 58.2 1.0
NE2 A:HIS861 4.5 62.5 1.0
CB A:ALA856 4.5 34.5 1.0
N A:GLY860 4.8 52.0 1.0
CA A:ALA856 4.8 34.7 1.0

Fluorine binding site 3 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 3 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective 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 Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F877

b:39.4
occ:1.00
F1 A:882877 0.0 39.4 1.0
C30 A:882877 1.3 36.2 1.0
C24 A:882877 2.3 35.3 1.0
C15 A:882877 2.4 36.1 1.0
NE A:ARG590 2.9 27.3 1.0
OG A:SER661 3.1 35.1 1.0
CZ A:ARG590 3.3 27.9 1.0
NH2 A:ARG590 3.4 28.6 1.0
CG1 A:VAL683 3.4 28.2 1.0
C21 A:882877 3.6 34.5 1.0
CD A:ARG590 3.6 27.1 1.0
C18 A:882877 3.6 34.8 1.0
CB A:VAL683 3.9 28.1 1.0
C27 A:882877 4.1 33.8 1.0
NH1 A:ARG590 4.1 28.3 1.0
CG A:ARG590 4.2 26.9 1.0
C A:VAL683 4.2 27.2 1.0
CB A:SER661 4.3 33.2 1.0
O A:HOH979 4.3 36.9 1.0
N A:SER684 4.3 26.3 1.0
O A:VAL683 4.3 27.4 1.0
CB A:SER684 4.5 26.1 1.0
O A:HOH912 4.7 39.2 1.0
CA A:VAL683 4.7 27.9 1.0
CA A:SER684 4.9 25.8 1.0
CD2 B:LEU857 4.9 34.5 1.0

Fluorine binding site 4 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 4 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective 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 Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F877

b:31.1
occ:1.00
F2 A:882877 0.0 31.1 1.0
C28 A:882877 1.3 31.6 1.0
C19 A:882877 2.4 31.1 1.0
C22 A:882877 2.4 31.0 1.0
O B:GLY860 3.2 52.8 1.0
O B:ALA856 3.2 33.5 1.0
C B:GLY860 3.5 52.6 1.0
C16 A:882877 3.6 31.6 1.0
C25 A:882877 3.7 30.6 1.0
C B:HIS861 3.8 55.8 1.0
C B:ALA856 4.0 33.4 1.0
N B:HIS861 4.0 54.3 1.0
CA B:GLY860 4.1 51.2 1.0
C31 A:882877 4.1 31.0 1.0
N B:GLY860 4.4 49.7 1.0
CA B:HIS861 4.5 55.5 1.0
CB B:ALA856 4.5 32.5 1.0
CA B:ALA856 4.6 32.6 1.0
O B:HIS861 4.7 55.9 1.0
N B:LEU857 4.8 34.5 1.0

Fluorine binding site 5 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 5 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F876

b:34.8
occ:1.00
F1 C:882876 0.0 34.8 1.0
C30 C:882876 1.3 35.0 1.0
C24 C:882876 2.4 34.6 1.0
C15 C:882876 2.4 34.6 1.0
NE C:ARG590 2.8 31.2 1.0
CZ C:ARG590 2.9 31.4 1.0
NH2 C:ARG590 3.1 31.2 1.0
CG1 C:VAL683 3.4 30.3 1.0
CD C:ARG590 3.4 30.3 1.0
NH1 C:ARG590 3.5 32.1 1.0
OG C:SER661 3.6 42.5 1.0
C21 C:882876 3.6 35.0 1.0
C18 C:882876 3.7 35.2 1.0
CG2 C:VAL683 3.7 30.6 1.0
CB C:VAL683 4.1 30.2 1.0
C27 C:882876 4.1 34.8 1.0
CB C:SER684 4.2 28.3 1.0
CG C:ARG590 4.2 30.2 1.0
C C:VAL683 4.3 29.5 1.0
O C:VAL683 4.3 28.8 1.0
N C:SER684 4.3 28.9 1.0
CB C:SER661 4.7 40.9 1.0
CA C:SER684 4.8 28.1 1.0
CA C:VAL683 4.9 30.0 1.0

Fluorine binding site 6 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 6 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F876

b:38.1
occ:1.00
F2 C:882876 0.0 38.1 1.0
C28 C:882876 1.3 37.7 1.0
C22 C:882876 2.4 37.1 1.0
C19 C:882876 2.4 38.1 1.0
O D:ALA856 3.2 32.3 1.0
C25 C:882876 3.6 36.5 1.0
C16 C:882876 3.6 37.7 1.0
O D:ALA859 3.9 40.4 1.0
C D:ALA856 4.0 32.3 1.0
C31 C:882876 4.1 36.8 1.0
CB D:ALA856 4.5 31.8 1.0
CA D:ALA856 4.6 31.7 1.0
N D:LEU857 4.9 32.9 1.0
C D:ALA859 5.0 39.8 1.0

Fluorine binding site 7 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 7 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F876

b:30.2
occ:1.00
F1 D:882876 0.0 30.2 1.0
C30 D:882876 1.3 27.2 1.0
C24 D:882876 2.3 26.9 1.0
C15 D:882876 2.4 26.9 1.0
NE D:ARG590 3.0 26.1 1.0
CZ D:ARG590 3.3 27.0 1.0
CG1 D:VAL683 3.3 25.7 1.0
OG D:SER661 3.4 39.5 1.0
NH2 D:ARG590 3.6 29.9 1.0
CD D:ARG590 3.6 26.7 1.0
C21 D:882876 3.6 26.3 1.0
C18 D:882876 3.7 27.1 1.0
CG2 D:VAL683 3.7 26.8 1.0
NH1 D:ARG590 3.9 25.3 1.0
CB D:VAL683 4.1 25.2 1.0
CB D:SER684 4.1 22.3 1.0
C27 D:882876 4.1 26.4 1.0
C D:VAL683 4.1 24.1 1.0
N D:SER684 4.2 23.0 1.0
O D:VAL683 4.2 24.1 1.0
CG D:ARG590 4.3 26.1 1.0
CE D:MET657 4.3 45.3 1.0
CB D:SER661 4.6 38.8 1.0
CA D:SER684 4.7 22.1 1.0
CA D:VAL683 4.8 24.8 1.0
CD2 C:LEU857 4.9 28.4 1.0

Fluorine binding site 8 out of 8 in 2q1l

Go back to Fluorine Binding Sites List in 2q1l
Fluorine binding site 8 out of 8 in the Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Design and Synthesis of Pyrrole-Based, Hepatoselective Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F876

b:31.1
occ:1.00
F2 D:882876 0.0 31.1 1.0
C28 D:882876 1.3 29.7 1.0
C22 D:882876 2.3 29.7 1.0
C19 D:882876 2.4 29.5 1.0
C C:GLY860 3.2 44.1 1.0
O C:ALA856 3.4 27.0 1.0
O C:GLY860 3.6 45.1 1.0
C25 D:882876 3.6 28.2 1.0
C16 D:882876 3.6 29.1 1.0
CA C:GLY860 3.8 43.6 1.0
C31 D:882876 4.1 27.7 1.0
C C:ALA856 4.1 27.3 1.0
N C:GLY860 4.2 43.0 1.0
CB C:ALA856 4.6 26.6 1.0
CA C:ALA856 4.7 26.6 1.0
N C:LEU857 4.9 28.7 1.0

Reference:

J.A.Pfefferkorn, Y.Song, K.L.Sun, S.R.Miller, B.K.Trivedi, C.Choi, R.J.Sorenson, L.D.Bratton, P.C.Unangst, S.D.Larsen, T.J.Poel, X.M.Cheng, C.Lee, N.Erasga, B.Auerbach, V.Askew, L.Dillon, J.C.Hanselman, Z.Lin, G.Lu, A.Robertson, K.Olsen, T.Mertz, C.Sekerke, A.Pavlovsky, M.S.Harris, G.Bainbridge, N.Caspers, H.Chen, M.Eberstadt. Design and Synthesis of Hepatoselective, Pyrrole-Based Hmg-Coa Reductase Inhibitors. Bioorg.Med.Chem.Lett. V. 17 4538 2007.
ISSN: ISSN 0960-894X
PubMed: 17574412
DOI: 10.1016/J.BMCL.2007.05.096
Page generated: Wed Jul 31 15:40:00 2024

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