Atomistry » Fluorine » PDB 3ccw-3d39 » 3cdb
Atomistry »
  Fluorine »
    PDB 3ccw-3d39 »
      3cdb »

Fluorine in PDB 3cdb: Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors

Enzymatic activity of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors:
1.1.1.34;

Protein crystallography data

The structure of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors, PDB code: 3cdb was solved by A.Pavlovsky, R.W.Sarver, 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) 50.00 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.575, 173.484, 75.990, 90.00, 118.68, 90.00
R / Rfree (%) 20.2 / 23.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 1 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:50.7
occ:1.00
 F2 A:9HI1 0.0 50.7 1.0
C28 A:9HI1 1.3 49.9 1.0
C22 A:9HI1 2.3 49.2 1.0
C19 A:9HI1 2.4 49.6 1.0
CA A:HIS861 2.7 51.0 1.0
N A:HIS861 2.7 49.9 1.0
O A:ALA856 3.0 33.7 1.0
CD2 A:HIS861 3.4 54.8 1.0
C A:HIS861 3.5 51.1 1.0
C25 A:9HI1 3.6 48.3 1.0
C16 A:9HI1 3.6 48.7 1.0
C A:ALA856 3.6 33.5 1.0
O A:HIS861 3.7 51.5 1.0
CB A:HIS861 3.9 51.3 1.0
C A:GLY860 3.9 48.6 1.0
CG A:HIS861 4.0 53.1 1.0
C31 A:9HI1 4.1 47.2 1.0
N A:LEU857 4.2 34.5 1.0
CA A:LEU857 4.2 35.1 1.0
O A:HOH907 4.3 31.2 1.0
CB A:ALA856 4.4 32.5 1.0
CA A:GLY860 4.5 47.3 1.0
CA A:ALA856 4.5 32.6 1.0
N A:GLY860 4.6 46.0 1.0
NE2 A:HIS861 4.6 55.5 1.0
O A:GLY860 4.8 48.9 1.0

Fluorine binding site 2 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 2 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:40.4
occ:1.00
 F1 A:9HI1 0.0 40.4 1.0
C30 A:9HI1 1.3 41.4 1.0
C15 A:9HI1 2.4 41.8 1.0
C24 A:9HI1 2.4 42.3 1.0
NH1 B:ARG590 3.0 30.5 1.0
CD B:ARG590 3.1 32.3 1.0
CZ B:ARG590 3.2 32.1 1.0
NE B:ARG590 3.2 32.8 1.0
CG1 B:VAL683 3.2 28.8 1.0
C18 A:9HI1 3.6 42.2 1.0
C21 A:9HI1 3.6 42.5 1.0
NH2 B:ARG590 4.0 32.3 1.0
CB B:SER661 4.1 39.8 1.0
C27 A:9HI1 4.1 42.5 1.0
CG2 B:VAL683 4.1 29.4 1.0
CB B:VAL683 4.2 28.8 1.0
CG B:ARG590 4.3 31.0 1.0
CB B:SER684 4.3 26.9 1.0
C B:VAL683 4.3 27.9 1.0
O B:VAL683 4.3 27.6 1.0
N B:SER684 4.4 27.4 1.0
O B:HOH984 4.5 55.6 1.0
CA B:SER684 4.9 26.8 1.0
CA B:VAL683 4.9 28.6 1.0
OG B:SER661 5.0 40.2 1.0

Fluorine binding site 3 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 3 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2

b:45.3
occ:1.00
 F2 A:9HI2 0.0 45.3 1.0
C28 A:9HI2 1.3 45.8 1.0
C19 A:9HI2 2.4 46.2 1.0
C22 A:9HI2 2.4 45.6 1.0
O B:GLY860 2.7 49.3 1.0
C B:HIS861 3.6 51.7 1.0
C16 A:9HI2 3.6 46.0 1.0
C25 A:9HI2 3.6 45.3 1.0
O B:ALA856 3.7 31.4 1.0
CB B:HIS861 3.8 52.0 1.0
C B:GLY860 3.9 49.1 1.0
O B:HIS861 3.9 52.0 1.0
C31 A:9HI2 4.1 45.1 1.0
CA B:HIS861 4.2 51.6 1.0
N B:HIS861 4.5 50.5 1.0
C B:ALA856 4.5 31.4 1.0
ND1 B:HIS861 4.8 55.6 1.0
CG B:HIS861 4.8 53.7 1.0

Fluorine binding site 4 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 4 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2

b:45.6
occ:1.00
 F1 A:9HI2 0.0 45.6 1.0
C30 A:9HI2 1.3 44.8 1.0
C24 A:9HI2 2.3 44.9 1.0
C15 A:9HI2 2.4 44.2 1.0
NE A:ARG590 2.9 26.0 1.0
CZ A:ARG590 3.1 26.0 1.0
CD A:ARG590 3.4 26.4 1.0
NH2 A:ARG590 3.5 26.3 1.0
CG1 A:VAL683 3.5 27.9 1.0
C21 A:9HI2 3.6 44.4 1.0
C18 A:9HI2 3.6 44.3 1.0
NH1 A:ARG590 3.7 25.0 1.0
CB A:SER684 3.7 24.9 1.0
N A:SER684 3.9 25.5 1.0
C A:VAL683 4.0 26.4 1.0
O A:VAL683 4.0 26.3 1.0
CB A:VAL683 4.1 27.3 1.0
C27 A:9HI2 4.1 43.8 1.0
CG A:ARG590 4.2 26.2 1.0
CA A:SER684 4.3 24.9 1.0
O A:HOH993 4.5 55.5 1.0
O A:HOH976 4.6 42.7 1.0
CA A:VAL683 4.7 27.0 1.0
CB A:SER661 4.7 37.2 1.0
OG A:SER684 4.9 24.8 1.0
CD2 B:LEU857 5.0 32.5 1.0

Fluorine binding site 5 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 5 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:48.1
occ:1.00
 F2 C:9HI4 0.0 48.1 1.0
C28 C:9HI4 1.3 48.7 1.0
C22 C:9HI4 2.4 48.3 1.0
C19 C:9HI4 2.4 49.0 1.0
O D:HIS861 2.9 48.4 1.0
CB D:HIS861 3.1 48.2 1.0
C D:HIS861 3.1 48.1 1.0
N D:HIS861 3.1 47.3 1.0
CA D:HIS861 3.2 47.9 1.0
CG D:HIS861 3.6 49.2 1.0
C25 C:9HI4 3.6 47.7 1.0
C16 C:9HI4 3.6 48.3 1.0
CD2 D:HIS861 3.7 49.8 1.0
O D:ALA856 3.7 34.9 1.0
C31 C:9HI4 4.1 47.2 1.0
C D:GLY860 4.2 46.5 1.0
O D:HOH893 4.3 29.2 1.0
C D:ALA856 4.5 34.5 1.0
ND1 D:HIS861 4.7 50.5 1.0
CA D:GLY860 4.8 45.6 1.0
NE2 D:HIS861 4.8 50.4 1.0
CA D:LEU857 4.9 35.9 1.0
CG1 C:VAL683 4.9 29.7 1.0

Fluorine binding site 6 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 6 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:45.7
occ:1.00
 F1 C:9HI4 0.0 45.7 1.0
C30 C:9HI4 1.3 45.6 1.0
C24 C:9HI4 2.4 45.5 1.0
C15 C:9HI4 2.4 45.4 1.0
NE C:ARG590 2.7 34.0 1.0
CZ C:ARG590 3.1 34.5 1.0
CG1 C:VAL683 3.3 29.7 1.0
CD C:ARG590 3.3 33.3 1.0
NH2 C:ARG590 3.4 34.7 1.0
C21 C:9HI4 3.6 44.9 1.0
C18 C:9HI4 3.6 45.2 1.0
NH1 C:ARG590 3.8 34.4 1.0
CB C:SER684 3.9 26.5 1.0
O C:VAL683 4.0 28.6 1.0
C C:VAL683 4.0 28.5 1.0
CG2 C:VAL683 4.1 29.7 1.0
CG C:ARG590 4.1 31.8 1.0
N C:SER684 4.1 27.4 1.0
C27 C:9HI4 4.1 44.9 1.0
CB C:VAL683 4.2 29.4 1.0
O C:HOH989 4.3 51.0 1.0
CA C:SER684 4.5 26.5 1.0
CB C:SER661 4.5 45.5 1.0
CA C:VAL683 4.7 29.3 1.0

Fluorine binding site 7 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 7 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:46.4
occ:1.00
 F2 D:9HI3 0.0 46.4 1.0
C28 D:9HI3 1.3 46.9 1.0
C19 D:9HI3 2.4 46.7 1.0
C22 D:9HI3 2.4 46.9 1.0
O C:GLY860 3.2 38.1 1.0
C C:HIS861 3.3 38.0 1.0
O C:ALA856 3.6 31.9 1.0
C16 D:9HI3 3.6 46.6 1.0
C25 D:9HI3 3.7 46.1 1.0
C C:GLY860 3.7 37.8 1.0
O C:HIS861 3.9 38.5 1.0
C31 D:9HI3 4.1 45.5 1.0
N C:HIS861 4.2 37.9 1.0
CA C:HIS861 4.4 37.7 1.0
CA C:GLY860 4.4 37.5 1.0
C C:ALA856 4.4 31.5 1.0
O C:HOH891 4.7 23.1 1.0
N C:GLY860 4.8 37.2 1.0

Fluorine binding site 8 out of 8 in 3cdb

Go back to Fluorine Binding Sites List in 3cdb
Fluorine binding site 8 out of 8 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F3

b:45.0
occ:1.00
 F1 D:9HI3 0.0 45.0 1.0
C30 D:9HI3 1.3 44.5 1.0
C24 D:9HI3 2.4 44.1 1.0
C15 D:9HI3 2.4 44.4 1.0
NE D:ARG590 2.8 29.0 1.0
CZ D:ARG590 3.1 29.3 1.0
CG1 D:VAL683 3.2 27.3 1.0
CD D:ARG590 3.3 28.3 1.0
NH2 D:ARG590 3.4 28.9 1.0
C21 D:9HI3 3.6 44.1 1.0
C18 D:9HI3 3.6 44.3 1.0
NH1 D:ARG590 3.8 29.6 1.0
CG2 D:VAL683 3.8 28.4 1.0
CB D:SER661 4.0 36.4 1.0
CB D:VAL683 4.1 27.7 1.0
CG D:ARG590 4.1 27.3 1.0
C D:VAL683 4.1 27.0 1.0
O D:VAL683 4.1 27.2 1.0
CB D:SER684 4.1 25.6 1.0
C27 D:9HI3 4.1 43.9 1.0
N D:SER684 4.2 26.1 1.0
O D:HOH1011 4.3 49.4 1.0
CA D:SER684 4.6 25.6 1.0
CA D:VAL683 4.7 27.6 1.0
CE D:MET657 4.8 41.7 1.0

Reference:

R.W.Sarver, E.Bills, G.Bolton, L.D.Bratton, N.L.Caspers, J.B.Dunbar, M.S.Harris, R.H.Hutchings, R.M.Kennedy, S.D.Larsen, A.Pavlovsky, J.A.Pfefferkorn, G.Bainbridge. Thermodynamic and Structure Guided Design of Statin Based Inhibitors of 3-Hydroxy-3-Methylglutaryl Coenzyme A Reductase. J.Med.Chem. V. 51 3804 2008.
ISSN: ISSN 0022-2623
PubMed: 18540668
DOI: 10.1021/JM7015057
Page generated: Wed Jul 31 17:26:21 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy