Atomistry » Fluorine » PDB 2pdl-2q94 » 2q1l
Atomistry »
  Fluorine »
    PDB 2pdl-2q94 »
      2q1l »

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

Last articles

Cl in 7RYA
Cl in 7RXF
Cl in 7RWQ
Cl in 7RWU
Cl in 7RWP
Cl in 7RWO
Cl in 7RWN
Cl in 7RWG
Cl in 7RWH
Cl in 7RW7
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy