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Fluorine in PDB 3cd7: 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: 3cd7 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) 30.00 / 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors (pdb code 3cd7). 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: 3cd7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 3cd7

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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:44.0
occ:1.00
 F1 A:8821 0.0 44.0 1.0
C30 A:8821 1.3 42.5 1.0
C24 A:8821 2.4 41.6 1.0
C15 A:8821 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:8821 3.6 40.8 1.0
C18 A:8821 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:8821 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:HOH984 4.7 39.6 1.0
CA B:VAL683 4.8 30.1 1.0

Fluorine binding site 2 out of 8 in 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:40.2
occ:1.00
 F2 A:8821 0.0 40.2 1.0
C28 A:8821 1.3 38.5 1.0
C22 A:8821 2.4 37.8 1.0
C19 A:8821 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:8821 3.6 37.5 1.0
C16 A:8821 3.6 36.6 1.0
O B:HOH984 4.0 39.6 1.0
C A:GLY860 4.1 55.1 1.0
C31 A:8821 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:HOH976 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 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:39.4
occ:1.00
 F1 A:8822 0.0 39.4 1.0
C30 A:8822 1.3 36.2 1.0
C24 A:8822 2.3 35.3 1.0
C15 A:8822 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:8822 3.6 34.5 1.0
CD A:ARG590 3.6 27.1 1.0
C18 A:8822 3.6 34.8 1.0
CB A:VAL683 3.9 28.1 1.0
C27 A:8822 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:HOH977 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:HOH910 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 3cd7

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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:31.1
occ:1.00
 F2 A:8822 0.0 31.1 1.0
C28 A:8822 1.3 31.6 1.0
C19 A:8822 2.4 31.1 1.0
C22 A:8822 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:8822 3.6 31.6 1.0
C25 A:8822 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:8822 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 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:34.8
occ:1.00
 F1 C:8824 0.0 34.8 1.0
C30 C:8824 1.3 35.0 1.0
C24 C:8824 2.4 34.6 1.0
C15 C:8824 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:8824 3.6 35.0 1.0
C18 C:8824 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:8824 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 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:38.1
occ:1.00
 F2 C:8824 0.0 38.1 1.0
C28 C:8824 1.3 37.7 1.0
C22 C:8824 2.4 37.1 1.0
C19 C:8824 2.4 38.1 1.0
O D:ALA856 3.2 32.3 1.0
C25 C:8824 3.6 36.5 1.0
C16 C:8824 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:8824 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 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:30.2
occ:1.00
 F1 D:8823 0.0 30.2 1.0
C30 D:8823 1.3 27.2 1.0
C24 D:8823 2.3 26.9 1.0
C15 D:8823 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:8823 3.6 26.3 1.0
C18 D:8823 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:8823 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 3cd7

Go back to Fluorine Binding Sites List in 3cd7
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:31.1
occ:1.00
 F2 D:8823 0.0 31.1 1.0
C28 D:8823 1.3 29.7 1.0
C22 D:8823 2.3 29.7 1.0
C19 D:8823 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:8823 3.6 28.2 1.0
C16 D:8823 3.6 29.1 1.0
CA C:GLY860 3.8 43.6 1.0
C31 D:8823 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:

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: Sun Dec 13 11:43:45 2020

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